(3aR,4R,5S,6R,7S,7aR)-4,7-bis(benzyloxy)-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5,6-diol

• ChemBase ID: 171878
• Molecular Formular: C23H28O6
• Molecular Mass: 400.46482
• Monoisotopic Mass: 400.18858862
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)OCc1ccccc1)O)O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C
• InChI: InChI=1S/C23H28O6/c1-23(2)28-21-19(26-13-15-9-5-3-6-10-15)17(24)18(25)20(22(21)29-23)27-14-16-11-7-4-8-12-16/h3-12,17-22,24-25H,13-14H2,1-2H3/t17-,18+,19+,20-,21-,22-/m1/s1
• InChIKey: WJLMSHJIYVKTDR-VFPNFYTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4R,5S,6R,7S,7aR)-4,7-bis(benzyloxy)-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5,6-diol
• IUPAC Traditional name: (3aR,4R,5S,6R,7S,7aR)-4,7-bis(benzyloxy)-2,2-dimethyl-hexahydro-1,3-benzodioxole-5,6-diol
• Synonyms: 5,6-O-(1-Methylethylidene)-1,4-bis-O-(phenylmethyl)-myo-inositol; 5,6-O-Isopropylidene-1,4-bis-O-(phenylmethyl)-DL-myo-Inositol

Database IDs

• CAS Number: 173828-64-3
• PubChem SID: 164227788
• PubChem CID: 71749598

CALCULATED PROPERTIES

• Acid pKa: 12.750912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6556141
• LogD (pH = 7.4): 2.6556122
• Log P: 2.6556141
• Molar Refractivity: 106.7096 cm^3
• Polarizability: 42.733433 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - I824755

Inositol derivative.