ChemFOnt: Showing chemical card for [6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid (CFc000130814)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:31 UTC

Chemfont ID

CFc000130814

Molecule Identification

Common Name

[6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

Definition

[6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Based on a literature review very few articles have been published on [6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[6-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonate	Generator
[6-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulphonate	Generator
[6-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₁₈O₁₁S

Average Molecular Weight

466.41

Monoisotopic Molecular Weight

466.056982574

IUPAC Name

[6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

Traditional Name

[6-(5,7-dihydroxy-4-oxochromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C(C=C2O)C2=COC3=CC(O)=CC(O)=C3C2=O)C(OS(O)(=O)=O)C1O

InChI Identifier

InChI=1S/C20H18O11S/c1-20(2)19(25)18(31-32(26,27)28)10-3-8(4-13(23)17(10)30-20)11-7-29-14-6-9(21)5-12(22)15(14)16(11)24/h3-7,18-19,21-23,25H,1-2H3,(H,26,27,28)

InChI Key

RGGRMKXKTPFVGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Heteroaromatic compound
Organic sulfuric acid or derivatives
Vinylogous acid
Secondary alcohol
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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	1.02 g/L	ALOGPS
logP	0.82	ALOGPS
logP	0.18	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.67 m³·mol⁻¹	ChemAxon
Polarizability	44.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0150405

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 [6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid (CFc000130814)

MOL for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D MOL for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D SDF for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D-SDF for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

PDB for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D PDB for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

SMILES for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

INCHI for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

Structure for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D Structure for CFc000130814 ([6-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)