(3aR,4R,5R,6R,7S,7aR)-4,7-bis(benzyloxy)-2,2-dimethyl-6-(triphenylmethoxy)-hexahydro-2H-1,3-benzodioxol-5-ol

• ChemBase ID: 171879
• Molecular Formular: C42H42O6
• Molecular Mass: 642.77928
• Monoisotopic Mass: 642.29813906
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)OCc1ccccc1)O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@H]1[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]2[C@@H]([C@@H]1OCc1ccccc1)OC(O2)(C)C
• InChI: InChI=1S/C42H42O6/c1-41(2)46-39-36(44-28-30-18-8-3-9-19-30)35(43)37(38(40(39)47-41)45-29-31-20-10-4-11-21-31)48-42(32-22-12-5-13-23-32,33-24-14-6-15-25-33)34-26-16-7-17-27-34/h3-27,35-40,43H,28-29H2,1-2H3/t35-,36-,37-,38+,39-,40-/m1/s1
• InChIKey: JNIBXLVXNSFJDK-DBQINKLKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114218-25-6
• PubChem SID: 164227789
• PubChem CID: 71749599

CALCULATED PROPERTIES

• Acid pKa: 13.038366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 8.455696
• LogD (pH = 7.4): 8.455695
• Log P: 8.455696
• Molar Refractivity: 186.511 cm^3
• Polarizability: 73.42677 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow Powder

DETAILS

Toronto Research Chemicals - I824760

Inositol derivative.