ChemFOnt: Showing chemical card for 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid (CFc000147994)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:39 UTC

Chemfont ID

CFc000147994

Molecule Identification

Common Name

2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid

Definition

2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review a significant number of articles have been published on 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioate	Generator

Chemical Formula

C₁₄H₁₀O₈

Average Molecular Weight

306.226

Monoisotopic Molecular Weight

306.037567282

IUPAC Name

2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid

Traditional Name

2-(2-ethenyl-5-hydroxy-4-oxochromen-3-yl)-2-hydroxypropanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(O)(C(O)=O)C1=C(OC2=CC=CC(O)=C2C1=O)C=C

InChI Identifier

InChI=1S/C14H10O8/c1-2-7-10(14(21,12(17)18)13(19)20)11(16)9-6(15)4-3-5-8(9)22-7/h2-5,15,21H,1H2,(H,17,18)(H,19,20)

InChI Key

NGZFCKVIEAGZSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aromatic alcohol
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	1.06 g/L	ALOGPS
logP	0.9	ALOGPS
logP	1.26	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.07	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.66 m³·mol⁻¹	ChemAxon
Polarizability	27.12 Å³	ChemAxon
Number of Rings	2	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

HMDB0167586

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-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid (CFc000147994)

MOL for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

3D MOL for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

3D SDF for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

3D-SDF for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

PDB for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

3D PDB for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

SMILES for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

INCHI for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

Structure for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)

3D Structure for CFc000147994 (2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxypropanedioic acid)