(6S)-1-{[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]methyl}-6-[(tert-butyldimethylsilyl)oxy]-1,3,4,5,6,7-hexahydro-2λ6-benzothiophene-2,2-dione

• ChemBase ID: 163392
• Molecular Formular: C34H58O3SSi
• Molecular Mass: 574.97302
• Monoisotopic Mass: 574.38759325
• SMILES: C1(/C=C\2/[C@H]3[C@](CCC2)([C@H](CC3)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)S(=O)(=O)CC2=C1C[C@H](CC2)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C1C2=C(CS1(=O)=O)CC[C@@H](C2)O[Si](C(C)(C)C)(C)C)C)C)C
• InChI: InChI=1S/C34H58O3SSi/c1-23(2)24(3)13-14-25(4)30-17-18-31-26(12-11-19-34(30,31)8)20-32-29-21-28(37-39(9,10)33(5,6)7)16-15-27(29)22-38(32,35)36/h13-14,20,23-25,28,30-32H,11-12,15-19,21-22H2,1-10H3/b14-13+,26-20+/t24-,25+,28-,30+,31-,32?,34+/m0/s1
• InChIKey: ISXKXFGJQNACAU-NYGAKBRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-1-{[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]methyl}-6-[(tert-butyldimethylsilyl)oxy]-1,3,4,5,6,7-hexahydro-2λ^6-benzothiophene-2,2-dione
• IUPAC Traditional name: (6S)-1-{[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]methyl}-6-[(tert-butyldimethylsilyl)oxy]-1,3,4,5,6,7-hexahydro-2λ^6-benzothiophene-2,2-dione
• Synonyms: (1,1-Dimethylethyl)dimethyl[[(1α,7E,22E)-6,19-sulfonyl-9,10-secoergosta-5(10),7,22-trien-3-yl]oxy]silane; (3S)-tert-Butyldimethylsilyl Vitamin D2 SO2 Adduct (Mixture of Diastereomers)

Database IDs

• CAS Number: 251445-16-6
• PubChem SID: 162257527
• PubChem CID: 11093031

CALCULATED PROPERTIES

• Acid pKa: 16.179129
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.6227
• LogD (pH = 7.4): 7.6227
• Log P: 7.6227
• Molar Refractivity: 165.5913 cm^3
• Polarizability: 67.52446 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B691625

Vitamin D2 intermediate.