(2S)-2-[(1R,3aS,4E,7aR)-4-{2-[(3R,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]cyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]propanal

• ChemBase ID: 166928
• Molecular Formular: C33H60O3Si2
• Molecular Mass: 560.9987
• Monoisotopic Mass: 560.40809884
• SMILES: C1[C@H](C[C@@H](C/C/1=C\C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@@H](C=O)C)C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: O=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@H](C[C@@H](C1)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)C
• InChI: InChI=1S/C33H60O3Si2/c1-24(23-34)29-17-18-30-26(14-13-19-33(29,30)8)16-15-25-20-27(35-37(9,10)31(2,3)4)22-28(21-25)36-38(11,12)32(5,6)7/h15-16,23-24,27-30H,13-14,17-22H2,1-12H3/b26-16+/t24-,27-,28-,29-,30+,33-/m1/s1
• InChIKey: LJLHFLFQOZBNDD-ABTDTXQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1R,3aS,4E,7aR)-4-{2-[(3R,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]cyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]propanal
• IUPAC Traditional name: (2S)-2-[(1R,3aS,4E,7aR)-4-{2-[(3R,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]cyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]propanal
• Synonyms: (αS,1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexylidene]ethylidene]octahydro-α,7a-dimethyl-1H-indene-1-acetaldehyde; 1,3-Di-O-tert-butyldimethylsilyl Paricalcitol 18-Aldehyde

Database IDs

• CAS Number: 1257126-71-8
• PubChem SID: 162261061
• PubChem CID: 59153469

CALCULATED PROPERTIES

• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 16.035543
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.6253
• LogD (pH = 7.4): 7.6253
• Log P: 7.6253
• Molar Refractivity: 158.0338 cm^3
• Polarizability: 66.17577 Å^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Sticky Solid

DETAILS

Toronto Research Chemicals - D428065

Used in the preparation of Paricalcitol (P195300).