(2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid

C9H14O7 — CID 59172455

IUPAC(2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
SMILESCC(=O)O[C@@H]1CC(C(=O)O)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C9H14O7/c1-3(10)16-5-2-4(9(14)15)6(11)8(13)7(5)12/h4-8,11-13H,2H2,1H3,(H,14,15)/t4?,5-,6+,7?,8+/m1/s1
InChIKeyRBFOCKOAAUPSNS-CXRKCYIZSA-N
MW234.20 g/mol
LogP-1.89
Rot. Bonds2

About (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid

(2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 59172455) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
PubChem CID59172455
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
SMILESCC(=O)O[C@@H]1CC(C(=O)O)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C9H14O7/c1-3(10)16-5-2-4(9(14)15)6(11)8(13)7(5)12/h4-8,11-13H,2H2,1H3,(H,14,15)/t4?,5-,6+,7?,8+/m1/s1
InChIKeyRBFOCKOAAUPSNS-CXRKCYIZSA-N
XLogP-1.89
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid (CID 59172455) is (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid is CC(=O)O[C@@H]1CC(C(=O)O)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is RBFOCKOAAUPSNS-CXRKCYIZSA-N. The full InChI is InChI=1S/C9H14O7/c1-3(10)16-5-2-4(9(14)15)6(11)8(13)7(5)12/h4-8,11-13H,2H2,1H3,(H,14,15)/t4?,5-,6+,7?,8+/m1/s1.
What are the key properties of (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid?
(2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 234.20 g/mol, XLogP of -1.89, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 59172455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).