ChemFOnt: Showing chemical card for 4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid (CFc000128504)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:58 UTC

Chemfont ID

CFc000128504

Molecule Identification

Common Name

4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid

Definition

4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. Based on a literature review very few articles have been published on 4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(6,7-Dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoate	Generator

Chemical Formula

C₁₆H₁₀O₈

Average Molecular Weight

330.248

Monoisotopic Molecular Weight

330.037567282

IUPAC Name

4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid

Traditional Name

4-[(6,7-dihydroxy-2-oxochromen-3-yl)oxy]-3-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(O)=C(OC2=CC3=C(OC2=O)C=C(O)C(O)=C3)C=C1

InChI Identifier

InChI=1S/C16H10O8/c17-9-4-8-5-14(16(22)24-13(8)6-10(9)18)23-12-2-1-7(15(20)21)3-11(12)19/h1-6,17-19H,(H,20,21)

InChI Key

HWXSXSKLEHTIGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

6,7-dihydroxycoumarins

Alternative Parents

Substituents

6,7-dihydroxycoumarin
7-hydroxycoumarin
Diaryl ether
Hydroxybenzoic acid
Benzopyran
1-benzopyran
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148095)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.096 g/L	ALOGPS
logP	2.87	ALOGPS
logP	2.09	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.97 m³·mol⁻¹	ChemAxon
Polarizability	30.13 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	No	ChemAxon

External Links

HMDB ID

HMDB0148095

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-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid (CFc000128504)

MOL for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

3D MOL for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

3D SDF for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

3D-SDF for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

PDB for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

3D PDB for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

SMILES for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

INCHI for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

Structure for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)

3D Structure for CFc000128504 (4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxybenzoic acid)