(1S,2S,3R,7R,8S,9R)-8-[(tert-butyldiphenylsilyl)oxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol

• ChemBase ID: 163411
• Molecular Formular: C28H38O6Si
• Molecular Mass: 498.68322
• Monoisotopic Mass: 498.24376547
• SMILES: [C@@H]12[C@@H](OC(O2)(C)C)[C@@H](O)[C@@H]2[C@H]([C@@H]1O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)OC(O2)(C)C
• Canonical SMILES: O[C@@H]1[C@@H]2OC(O[C@H]2[C@H]([C@H]2[C@@H]1OC(O2)(C)C)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C28H38O6Si/c1-26(2,3)35(18-14-10-8-11-15-18,19-16-12-9-13-17-19)34-25-23-21(30-27(4,5)32-23)20(29)22-24(25)33-28(6,7)31-22/h8-17,20-25,29H,1-7H3/t20-,21-,22+,23-,24-,25-/m1/s1
• InChIKey: SFPIFESXSAQLCS-KMWHABIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,7R,8S,9R)-8-[(tert-butyldiphenylsilyl)oxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.0^3,^7]dodecan-2-ol
• IUPAC Traditional name: (1S,2S,3R,7R,8S,9R)-8-[(tert-butyldiphenylsilyl)oxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.0^3,^7]dodecan-2-ol
• Synonyms: 3-O-[(1,1-Dimethylethyl)diphenylsilyl]-1,2:4,5-bis-O-(1-methylethylidene)-myo-inositol; 3-O-[(t-Butyldiphenylsilyl]-1,2:4,5-bis-O-(1-methylethylidene) D,L-myo-Inositol

Database IDs

• CAS Number: 119874-35-0
• PubChem SID: 162257546
• PubChem CID: 10074644

CALCULATED PROPERTIES

• Acid pKa: 13.030335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.9421
• LogD (pH = 7.4): 5.942099
• Log P: 5.9421
• Molar Refractivity: 129.4255 cm^3
• Polarizability: 54.216194 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Foam
• Melting Point: 52-54°C