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

• ChemBase ID: 171654
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: C1([C@@H](C(C([C@@H](C1O)O)O)O)O)O
• Canonical SMILES: OC1C(O)[C@@H](O)C(C([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-LDZOCNHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-cyclohexane-1,2,3,4,5,6-hexol
• IUPAC Traditional name: (1s,4s)-cyclohexane-1,2,3,4,5,6-hexol
• Synonyms: 1D-chiro-Inositol; (1R)-Cyclohexane-1r,2c,3t,4c,5t,6t-hexaol; (+)-Inositol; D-chiro Inositol

Database IDs

• CAS Number: 643-12-9
• PubChem SID: 164227564
• PubChem CID: 892

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

Physical Property

• Apperance: Off-White Powder

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere