(1S,4S,5S,6S,7S,9S,12S)-5-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-12-chloro-4-methyl-10-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl 2,2-dimethylbutanoate

• ChemBase ID: 163325
• Molecular Formular: C31H49ClO7Si
• Molecular Mass: 597.25506
• Monoisotopic Mass: 596.29360812
• SMILES: [C@@H]1(C[C@@H]2[C@@H]([C@]3([C@H]1[C@H]([C@H](C=C3)C)CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)OC2=O)Cl)OC(=O)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)O[C@H]1C[C@H]2C(=O)O[C@@]3([C@H]1[C@@H](CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)[C@@H](C)C=C3)[C@H]2Cl)(C)C
• InChI: InChI=1S/C31H49ClO7Si/c1-10-30(6,7)28(35)37-23-17-22-26(32)31(38-27(22)34)14-13-18(2)21(25(23)31)12-11-19-15-20(16-24(33)36-19)39-40(8,9)29(3,4)5/h13-14,18-23,25-26H,10-12,15-17H2,1-9H3/t18-,19+,20+,21-,22+,23-,25-,26-,31-/m0/s1
• InChIKey: DDCCFIREQZTEMS-LJYLDHFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5S,6S,7S,9S,12S)-5-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-12-chloro-4-methyl-10-oxo-11-oxatricyclo[7.2.1.0^1,^6]dodec-2-en-7-yl 2,2-dimethylbutanoate
• IUPAC Traditional name: (1S,4S,5S,6S,7S,9S,12S)-5-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-12-chloro-4-methyl-10-oxo-11-oxatricyclo[7.2.1.0^1,^6]dodec-2-en-7-yl 2,2-dimethylbutanoate
• Synonyms: [3S-[3α,5β,5aα,6α(2S*,4S*),6α,9aα,10S*]]-2,2-Dimethyl-butanoic Acid 10-Chloro-6-[2-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2-oxo-2H-3,9a-methano-1-benzoxepin-5-yl Ester; 4-tert-Butyldimethylsilyl-6'-carboxy-5'-chloro-4a'-hydroxy Simvastatin γ-Lactone

Database IDs

• PubChem SID: 162257460
• PubChem CID: 71314390

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.2036
• LogD (pH = 7.4): 6.2036
• Log P: 6.2036
• Molar Refractivity: 150.5684 cm^3
• Polarizability: 62.467842 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - B691165

Intermediate in the preparation of Simvastatin derivatives as HMG-COA reductase inhibitor.