ChemFOnt: Showing chemical card for {3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid (CFc000128313)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:39 UTC

Chemfont ID

CFc000128313

Molecule Identification

Common Name

{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid

Definition

{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Based on a literature review very few articles have been published on {3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0,.0,]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonate	Generator
{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0,.0,]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulphonate	Generator
{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0,.0,]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulphonic acid	Generator
{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonate	Generator
{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulphonate	Generator
{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulphonic acid	Generator

Chemical Formula

C₂₂H₂₆O₁₁S

Average Molecular Weight

498.5

Monoisotopic Molecular Weight

498.119582831

IUPAC Name

{3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0^{2,7}.0^{11,15}]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid

Traditional Name

3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0^{2,7}.0^{11,15}]hexadeca-1,3,7,9-tetraen-3-yl]propoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C1=C2OC(=O)C=C(CCCOS(O)(=O)=O)C2=C2OC3C(OOC3(C)C)C2=C1O

InChI Identifier

InChI=1S/C22H26O11S/c1-10(2)8-12(23)15-17(25)16-19(31-21-20(16)32-33-22(21,3)4)14-11(9-13(24)30-18(14)15)6-5-7-29-34(26,27)28/h9-10,20-21,25H,5-8H2,1-4H3,(H,26,27,28)

InChI Key

AOVIEJFVEQRRQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Butyrophenone
1-benzopyran
Benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Pyranone
Alkyl aryl ether
Pyran
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Heteroaromatic compound
Ortho-dioxolane
Organic sulfuric acid or derivatives
Vinylogous acid
Dialkyl peroxide
Ketone
Lactone
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147904)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	1.55	ALOGPS
logP	3.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.68 m³·mol⁻¹	ChemAxon
Polarizability	48.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0147904

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 {3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid (CFc000128313)

MOL for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

3D MOL for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

3D SDF for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

3D-SDF for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

PDB for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

3D PDB for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

SMILES for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

INCHI for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

Structure for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)

3D Structure for CFc000128313 ({3-[9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1,3,7,9-tetraen-3-yl]propoxy}sulfonic acid)