(1R,2S,3R,4S,5S,6S)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrol

• ChemBase ID: 162174
• Molecular Formular: C20H24O6
• Molecular Mass: 360.40096
• Monoisotopic Mass: 360.15728849
• SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@@H]([C@H]1OCc1ccccc1)O)O)OCc1ccccc1)O)O
• Canonical SMILES: O[C@@H]1[C@H](OCc2ccccc2)[C@@H](O)[C@H]([C@@H]([C@H]1O)OCc1ccccc1)O
• InChI: InChI=1S/C20H24O6/c21-15-17(23)20(26-12-14-9-5-2-6-10-14)18(24)16(22)19(15)25-11-13-7-3-1-4-8-13/h1-10,15-24H,11-12H2/t15-,16-,17-,18+,19-,20+/m0/s1
• InChIKey: UCJKCSNAJUPHIM-YDRVBMSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S,5S,6S)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrol
• IUPAC Traditional name: (1R,2S,3R,4S,5S,6S)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrol
• Synonyms: 3,6-Bis-O-(phenylmethyl)-D,L-myo-inositol; 3,6-Bis-O-benzyl-D,L-myo-inositol

Database IDs

• PubChem SID: 162256309
• PubChem CID: 10603514

CALCULATED PROPERTIES

• Acid pKa: 12.450601
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.95318955
• LogD (pH = 7.4): 0.95318574
• Log P: 0.9531896
• Molar Refractivity: 94.5026 cm^3
• Polarizability: 37.801514 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Crystals

DETAILS

Toronto Research Chemicals - B410830

Inositol derivative.