(1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol

• ChemBase ID: 126210
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC)[C@H](O)[C@H]1O
• Canonical SMILES: CO[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1
• InChIKey: DSCFFEYYQKSRSV-AGZHHQKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (-)-bornesitol
• Synonyms: D-1-O-Methyl-myo-inositol; D-(-)-Bornesitol; Bornesitol

Database IDs

• CAS Number: 484-71-9
• PubChem SID: 162220551
• PubChem CID: 440078
• CHEBI ID: 18427
• Chemspider ID: 10254649
• Wikipedia Title: Bornesitol

CALCULATED PROPERTIES

• Acid pKa: 12.360891
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.138883
• LogD (pH = 7.4): -3.138888
• Log P: -3.138883
• Molar Refractivity: 40.5262 cm^3
• Polarizability: 16.951847 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true