tert-butyl({[(1R,3R)-3-[(tert-butyldimethylsilyl)oxy]-5-[2-(diphenylphosphoroso)ethylidene]cyclohexyl]oxy})dimethylsilane

• ChemBase ID: 162273
• Molecular Formular: C32H51O3PSi2
• Molecular Mass: 570.890301
• Monoisotopic Mass: 570.31143519
• SMILES: C1[C@H](C[C@@H](C/C/1=C\CP(=O)(c1ccccc1)c1ccccc1)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: CC([Si](O[C@H]1C[C@@H](C/C(=C\CP(=O)(c2ccccc2)c2ccccc2)/C1)O[Si](C(C)(C)C)(C)C)(C)C)(C)C
• InChI: InChI=1S/C32H51O3PSi2/c1-31(2,3)37(7,8)34-27-23-26(24-28(25-27)35-38(9,10)32(4,5)6)21-22-36(33,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-21,27-28H,22-25H2,1-10H3/t27-,28-/m1/s1
• InChIKey: LOVRVVSIBIVFTN-VSGBNLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({[(1R,3R)-3-[(tert-butyldimethylsilyl)oxy]-5-[2-(diphenylphosphoroso)ethylidene]cyclohexyl]oxy})dimethylsilane
• IUPAC Traditional name: tert-butyl({[(1R,3R)-3-[(tert-butyldimethylsilyl)oxy]-5-[2-(diphenylphosphoroso)ethylidene]cyclohexyl]oxy})dimethylsilane
• Synonyms: [2-[(3R,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexylidene]ethyl]diphenyl-phosphine Oxide; (3R-trans)-[2-[3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexylidene]ethyl]diphenyl-phosphine Oxide

Database IDs

• CAS Number: 139356-39-1
• PubChem SID: 162256408
• PubChem CID: 11146215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.03
• LogD (pH = 7.4): 8.03
• Log P: 8.03
• Molar Refractivity: 157.4544 cm^3
• Polarizability: 66.46966 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B429810

Used in the preparation of Vitamin D compounds.