ChemFOnt: Showing chemical card for 1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid (CFc000133952)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:00 UTC

Chemfont ID

CFc000133952

Molecule Identification

Common Name

1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid

Definition

1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. Based on a literature review very few articles have been published on 1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,5-Trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate	Generator

Chemical Formula

C₇H₆O₆

Average Molecular Weight

186.119

Monoisotopic Molecular Weight

186.016437913

IUPAC Name

1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid

Traditional Name

1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1(O)C=C(O)C(=O)C(O)=C1

InChI Identifier

InChI=1S/C7H6O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1-2,8-9,13H,(H,11,12)

InChI Key

AREJOCQMHNFJBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Alpha hydroxy acids and derivatives

Direct Parent

Alpha hydroxy acids and derivatives

Alternative Parents

Substituents

Alpha-hydroxy acid
Cyclitol or derivatives
Tertiary alcohol
Ketone
Cyclic ketone
Polyol
Monocarboxylic acid or derivatives
Enol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	96.8 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.92	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.85 m³·mol⁻¹	ChemAxon
Polarizability	15.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0153544

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 1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid (CFc000133952)

MOL for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

3D MOL for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

3D SDF for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

3D-SDF for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

PDB for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

3D PDB for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

SMILES for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

INCHI for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

Structure for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)

3D Structure for CFc000133952 (1,3,5-trihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylic acid)