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

• ChemBase ID: 128995
• 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]1O)O)OC)O)O
• Canonical SMILES: CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)O)OC
• InChI: InChI=1S/C8H16O6/c1-13-7-3(9)5(11)8(14-2)6(12)4(7)10/h3-12H,1-2H3/t3-,4-,5-,6+,7-,8+/m1/s1
• InChIKey: DYQWYDODKPTUPA-CUYQCCFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,4S,5R,6S)-3,6-dimethoxycyclohexane-1,2,4,5-tetrol
• IUPAC Traditional name: pinpollitol
• Synonyms: 1,4-Di-O-Methyl-D-chiro-inositol; Pinpollitol

Database IDs

• CAS Number: 56246-31-2
• PubChem SID: 162223297
• PubChem CID: 7099087
• Chemspider ID: 24764944
• Wikipedia Title: Pinpollitol

CALCULATED PROPERTIES

• Acid pKa: 12.452184
• 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