(1R,2R,3S,4S,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol

• ChemBase ID: 126614
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+
• InChIKey: CDAISMWEOUEBRE-JMVOWJSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: cis-inositol
• Synonyms: Cis-Inositol; cis-Inositol

Database IDs

• CAS Number: 576-63-6; 488-59-5
• MDL Number: MFCD09608143
• Beilstein Number: 2042263
• PubChem SID: 162220944
• PubChem CID: 892
• CHEBI ID: 23311
• Chemspider ID: 16736992
• Wikipedia Title: Cis-Inositol

CALCULATED PROPERTIES

• Acid pKa: 12.285498
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.7820098
• LogD (pH = 7.4): -3.7820153
• Log P: -3.7820096
• Molar Refractivity: 35.775 cm^3
• Polarizability: 15.092376 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C6H12O6

DETAILS

Sigma Aldrich - 73498

Application
cis-Inositol was used to improve the intensity and desorption of samples during field desorption maβ spectrometry analysis. 1