ChemFOnt: Showing chemical card for (1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid (CFc000166748)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:00:12 UTC

Chemfont ID

CFc000166748

Molecule Identification

Common Name

(1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

Definition

(1S)-1,3,4-trihydroxy-5-oxocyclohexane-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 a significant number of articles have been published on (1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1S)-1,3,4-Trihydroxy-5-oxocyclohexane-1-carboxylate	Generator

Chemical Formula

C₇H₁₀O₆

Average Molecular Weight

190.151

Monoisotopic Molecular Weight

190.047738042

IUPAC Name

(1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

Traditional Name

(1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C1(O)C[C@](O)(CC(=O)C1([H])O)C(O)=O

InChI Identifier

InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3?,5?,7-/m0/s1

InChI Key

WVMWZWGZRAXUBK-INIBJCBLSA-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
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	702 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.1	ChemAxon
logS	0.57	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.3	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	38.7 m³·mol⁻¹	ChemAxon
Polarizability	16.54 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

HMDB0186481

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 (1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid (CFc000166748)

MOL for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

3D MOL for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

3D SDF for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

3D-SDF for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

PDB for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

3D PDB for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

SMILES for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

INCHI for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

Structure for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)

3D Structure for CFc000166748 ((1S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid)