ChemFOnt: Showing chemical card for 2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid (CFc000129855)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:02 UTC

Chemfont ID

CFc000129855

Molecule Identification

Common Name

2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid

Definition

2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on 2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoate	Generator

Chemical Formula

C₁₈H₁₈O₅

Average Molecular Weight

314.337

Monoisotopic Molecular Weight

314.11542368

IUPAC Name

2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid

Traditional Name

2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(C(C(O)C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H18O5/c1-23-18(22)15(13-10-6-3-7-11-13)14(16(19)17(20)21)12-8-4-2-5-9-12/h2-11,14-16,19H,1H3,(H,20,21)

InChI Key

IXBKPMUKJYMQGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
3-phenylpropanoic-acid
Fatty acid ester
Alpha-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Hydroxy acid
Methyl ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149446)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	2.46	ALOGPS
logP	2.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.64 m³·mol⁻¹	ChemAxon
Polarizability	32 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

HMDB0149446

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-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid (CFc000129855)

MOL for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

3D MOL for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

3D SDF for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

3D-SDF for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

PDB for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

3D PDB for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

SMILES for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

INCHI for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

Structure for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)

3D Structure for CFc000129855 (2-hydroxy-5-methoxy-5-oxo-3,4-diphenylpentanoic acid)