ChemFOnt: Showing chemical card for (4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid (CFc000132076)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:43 UTC

Chemfont ID

CFc000132076

Molecule Identification

Common Name

(4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid

Definition

(4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. Based on a literature review very few articles have been published on (4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonate	Generator
(4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulphonate	Generator
(4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₁₈O₁₀S

Average Molecular Weight

438.4

Monoisotopic Molecular Weight

438.062067954

IUPAC Name

(4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid

Traditional Name

(4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC(C)=O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(OS(O)(=O)=O)C=C1)CO2

InChI Identifier

InChI=1S/C19H18O10S/c1-10(20)28-18-15(26-2)8-14(21)16-17(22)12(9-27-19(16)18)7-11-3-5-13(6-4-11)29-30(23,24)25/h3-6,8,12,21H,7,9H2,1-2H3,(H,23,24,25)

InChI Key

LKKJCULLQAWUDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavanones

Alternative Parents

Substituents

Homoisoflavanone
Phenylsulfate
Chromone
1-benzopyran
Benzopyran
Chromane
Arylsulfate
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Monocyclic benzene moiety
Sulfate-ester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	0.28 g/L	ALOGPS
logP	0.29	ALOGPS
logP	2.45	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.88 m³·mol⁻¹	ChemAxon
Polarizability	40.61 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

HMDB0151667

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 (4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid (CFc000132076)

MOL for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

PDB for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

SMILES for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

INCHI for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

Structure for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000132076 ((4-{[8-(acetyloxy)-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}phenyl)oxidanesulfonic acid)