ChemFOnt: Showing chemical card for [(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid (CFc000131582)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:47 UTC

Chemfont ID

CFc000131582

Molecule Identification

Common Name

[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid

Definition

[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. Based on a literature review very few articles have been published on [(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonate	Generator
[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulphonate	Generator
[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₁₈H₁₈O₉S

Average Molecular Weight

410.39

Monoisotopic Molecular Weight

410.067153334

IUPAC Name

[(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid

Traditional Name

(2-{4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C(=C2)C(C)(COS(O)(=O)=O)C=C

InChI Identifier

InChI=1S/C18H18O9S/c1-5-18(2,9-26-28(20,21)22)12-8-11-13(23-3)10-6-7-25-14(10)16(24-4)15(11)27-17(12)19/h5-8H,1,9H2,2-4H3,(H,20,21,22)

InChI Key

FMZRHFNOEURZRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

8-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
8-methoxypsoralen
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Furan
Heteroaromatic compound
Lactone
Ether
Organoheterocyclic compound
Oxacycle
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	0.064 g/L	ALOGPS
logP	0.08	ALOGPS
logP	0.054	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.71 m³·mol⁻¹	ChemAxon
Polarizability	39.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0151173

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-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid (CFc000131582)

MOL for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

3D MOL for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

3D SDF for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

3D-SDF for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

PDB for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

3D PDB for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

SMILES for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

INCHI for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

Structure for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)

3D Structure for CFc000131582 ([(2-{4,9-dimethoxy-7-oxo-7H-furo[3,2-g]chromen-6-yl}-2-methylbut-3-en-1-yl)oxy]sulfonic acid)