ChemFOnt: Showing chemical card for 2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid (CFc000147989)

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

CFc000147989

Molecule Identification

Common Name

2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid

Definition

2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic 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 very few articles have been published on 2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[5-Hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoate	Generator

Chemical Formula

C₁₅H₁₂O₈

Average Molecular Weight

320.253

Monoisotopic Molecular Weight

320.053217346

IUPAC Name

2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid

Traditional Name

2-[5-hydroxy-2-(oxiran-2-yl)-4-oxochromen-3-yl]-3-methoxy-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(C(O)=O)C1=C(OC2=CC=CC(O)=C2C1=O)C1CO1

InChI Identifier

InChI=1S/C15H12O8/c1-21-15(20)11(14(18)19)10-12(17)9-6(16)3-2-4-7(9)23-13(10)8-5-22-8/h2-4,8,11,16H,5H2,1H3,(H,18,19)

InChI Key

JHKWZILXOAFYDJ-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
Dicarboxylic acid or derivatives
Pyran
1,3-dicarbonyl compound
Benzenoid
Heteroaromatic compound
Methyl ester
Vinylogous acid
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	4.32 g/L	ALOGPS
logP	1.17	ALOGPS
logP	1.1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.77 m³·mol⁻¹	ChemAxon
Polarizability	29.06 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

HMDB0167581

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-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid (CFc000147989)

MOL for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

3D MOL for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

3D SDF for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

3D-SDF for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

PDB for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

3D PDB for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

SMILES for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

INCHI for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

Structure for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)

3D Structure for CFc000147989 (2-[5-hydroxy-2-(oxiran-2-yl)-4-oxo-4H-chromen-3-yl]-3-methoxy-3-oxopropanoic acid)