(3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-1-(hydroxymethyl)cyclohexan-1-ol

• ChemBase ID: 162275
• Molecular Formular: C19H42O4Si2
• Molecular Mass: 390.70538
• Monoisotopic Mass: 390.26216289
• SMILES: C1[C@H](C[C@@H](CC1(O)CO)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: OCC1(O)C[C@H](C[C@@H](C1)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C19H42O4Si2/c1-17(2,3)24(7,8)22-15-11-16(13-19(21,12-15)14-20)23-25(9,10)18(4,5)6/h15-16,20-21H,11-14H2,1-10H3/t15-,16-/m0/s1
• InChIKey: LRPOUPMVTBAWSX-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-1-(hydroxymethyl)cyclohexan-1-ol
• IUPAC Traditional name: (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-1-(hydroxymethyl)cyclohexan-1-ol
• Synonyms: [3S-(1α,3α,5β)]-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-hydroxy-cyclohexanemethanol; (3S,5S)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-hydroxy-cyclohexanemethanol

Database IDs

• CAS Number: 139356-34-6
• PubChem SID: 162256410
• PubChem CID: 11728879

CALCULATED PROPERTIES

• Acid pKa: 13.74511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8584
• LogD (pH = 7.4): 2.8583999
• Log P: 2.8584
• Molar Refractivity: 98.3618 cm^3
• Polarizability: 43.489082 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: CD3OD; CDCl3

DETAILS

Toronto Research Chemicals - B429820

Used in the preparation of Vitamin D compounds.