Cyclohexan-1,4,5-triol-3-one-1-carboxylic acid

Cyclohexan-1,4,5-triol-3-one-1-carboxylic acid
Compound Structure:
Synonyms: 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid; Cyclohexan-1,4,5-triol-3-one-1-carboxylic acid; 1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid;
Compound ID: NMPC-918
PubChem ID:

630
Molecular Formula: C7H10O6
Canonical SMILES: C1C(C(C(=O)CC1(C(=O)O)O)O)O
InChIKey: WVMWZWGZRAXUBK-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

190.15 g/mol

XLogP3-AA

-2.4

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

6

Rotatable Bond Count

1

Exact Mass

190.04773803 g/mol

Monoisotopic Mass

190.04773803 g/mol

Topological Polar Surface Area

115Ų

Heavy Atom Count

13

Formal Charge

0

Complexity

249

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

3

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Rauvolfia vomitoria
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