ChemFOnt: Showing chemical card for 2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid (CFc000136751)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:30 UTC

Chemfont ID

CFc000136751

Molecule Identification

Common Name

2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid

Definition

2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,4-Dihydroxy-5-methoxyphenyl)-2-hydroxyacetate	Generator

Chemical Formula

C₉H₁₀O₆

Average Molecular Weight

214.173

Monoisotopic Molecular Weight

214.047738042

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid

Traditional Name

(3,4-dihydroxy-5-methoxyphenyl)(hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1O)C(O)C(O)=O

InChI Identifier

InChI=1S/C9H10O6/c1-15-6-3-4(7(11)9(13)14)2-5(10)8(6)12/h2-3,7,10-12H,1H3,(H,13,14)

InChI Key

GVDUYUNVJSISKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Hydroxy acid
Alpha-hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.85 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.13	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.13 m³·mol⁻¹	ChemAxon
Polarizability	19.47 Å³	ChemAxon
Number of Rings	1	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

HMDB0156343

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65726706

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-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid (CFc000136751)

MOL for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

3D MOL for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

3D SDF for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

3D-SDF for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

PDB for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

3D PDB for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

SMILES for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

INCHI for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

Structure for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)

3D Structure for CFc000136751 (2-(3,4-dihydroxy-5-methoxyphenyl)-2-hydroxyacetic acid)