(1R,2S,3R,4S,5R,6S)-5,6-dimethoxycyclohexane-1,2,3,4-tetrol

• ChemBase ID: 130158
• Molecular Formular: C8H16O6
• Molecular Mass: 208.20904
• Monoisotopic Mass: 208.09468823
• SMILES: CO[C@@H]1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1OC)O)O)O)O
• Canonical SMILES: CO[C@@H]1[C@H](OC)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C8H16O6/c1-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h3-12H,1-2H3/t3-,4+,5+,6-,7-,8+
• InChIKey: HREVPIABJKTEDU-CNVXYERZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S,5R,6S)-5,6-dimethoxycyclohexane-1,2,3,4-tetrol
• IUPAC Traditional name: viscumitol
• Synonyms: 1,2-Di-O-methyl-muco-inositol; Viscumitol

Database IDs

• CAS Number: 145680-48-4
• PubChem SID: 162224442
• PubChem CID: 57459394
• Chemspider ID: 24764943
• Wikipedia Title: Viscumitol

CALCULATED PROPERTIES

• Acid pKa: 12.456612
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.4957566
• LogD (pH = 7.4): -2.4957604
• Log P: -2.4957566
• Molar Refractivity: 45.2774 cm^3
• Polarizability: 18.82064 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true