ChemFOnt: Showing chemical card for [(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid (CFc000149458)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:18 UTC

Chemfont ID

CFc000149458

Molecule Identification

Common Name

[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid

Definition

[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Based on a literature review very few articles have been published on [(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0,.0,.0,]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonate	Generator
[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0,.0,.0,]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulphonate	Generator
[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0,.0,.0,]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulphonic acid	Generator
[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonate	Generator
[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulphonate	Generator
[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₂₅H₂₂O₁₁S

Average Molecular Weight

530.5

Monoisotopic Molecular Weight

530.088282702

IUPAC Name

[(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid

Traditional Name

(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C2=C(O1)C1=C(C(C2)C(=C)COS(O)(=O)=O)C(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C25H22O11S/c1-10(9-34-37(31,32)33)12-6-13-21(29)20-15(27)8-17-11(4-5-25(2,3)36-17)23(20)35-24(13)19-14(26)7-16(28)22(30)18(12)19/h4-5,7-8,12,26-28,30H,1,6,9H2,2-3H3,(H,31,32,33)

InChI Key

YMQLFFSFSHKTGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Naphthopyranone
Naphthopyran
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-naphthol
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Polyol
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	1.94	ALOGPS
logP	3.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.13 m³·mol⁻¹	ChemAxon
Polarizability	50.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0169050

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid (CFc000149458)

MOL for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D MOL for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D SDF for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D-SDF for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

PDB for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D PDB for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

SMILES for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

INCHI for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

Structure for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D Structure for CFc000149458 ([(2-{11,18,19,21-tetrahydroxy-7,7-dimethyl-13-oxo-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-16-yl}prop-2-en-1-yl)oxy]sulfonic acid)