ChemFOnt: Showing chemical card for 2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid (CFc000136762)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:31 UTC

Chemfont ID

CFc000136762

Molecule Identification

Common Name

2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid

Definition

SCHEMBL11135068 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. SCHEMBL11135068 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₆

Average Molecular Weight

228.2

Monoisotopic Molecular Weight

228.063388106

IUPAC Name

2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid

Traditional Name

hydroxy(4-hydroxy-3,5-dimethoxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H12O6/c1-15-6-3-5(8(11)10(13)14)4-7(16-2)9(6)12/h3-4,8,11-12H,1-2H3,(H,13,14)

InChI Key

OOPJZFNKCAXFEP-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

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Aromatic alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	5.01 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.28	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.61 m³·mol⁻¹	ChemAxon
Polarizability	21.32 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

HMDB0156354

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

20502279

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid (CFc000136762)

MOL for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

3D MOL for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

3D SDF for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

3D-SDF for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

PDB for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

3D PDB for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

SMILES for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

INCHI for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

Structure for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)

3D Structure for CFc000136762 (2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid)