(4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-[(tert-butyldimethylsilyl)oxy]oxan-2-one

• ChemBase编号: 172418
• 分子式: C25H42O4Si
• 平均质量: 434.68408
• 单一同位素质量: 434.28523636
• SMILES: C1[C@H](C=C2[C@H]([C@H]1O)[C@H]([C@H](C=C2)C)CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)C
• Canonical SMILES: O=C1C[C@@H](C[C@H](O1)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](C[C@@H]([C@H]12)O)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C25H42O4Si/c1-16-12-18-9-8-17(2)21(24(18)22(26)13-16)11-10-19-14-20(15-23(27)28-19)29-30(6,7)25(3,4)5/h8-9,12,16-17,19-22,24,26H,10-11,13-15H2,1-7H3/t16-,17-,19+,20+,21-,22-,24-/m0/s1
• InChIKey: MJLUKJALEPACMG-RVTXAWHXSA-N

名称和登记号

名称

• IUPAC标准名: (4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-[(tert-butyldimethylsilyl)oxy]oxan-2-one
• IUPAC传统名: (4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-[(tert-butyldimethylsilyl)oxy]oxan-2-one
• 别名: (4R,6R)-4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl]ethyl]tetrahydro-2H-pyran-2-one; Lovastatin Diol Lactone 4-tert-Butyldimethylsilyl Ether

登记号

• CAS号: 79902-31-1
• PubChem SID: 164228328
• PubChem CID: 10961059

理论计算性质

• Acid pKa: 19.795877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.315
• LogD (pH = 7.4): 4.315
• Log P: 4.315
• 摩尔折射率: 120.0766 cm^3
• 极化性: 49.11228 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMF; DMSO; Ether; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - L472240

An intermediate used for synthesis of Simvastatin precursor (H941625).

参考文献

• Hoffman, W., et al.: J. Med. Chem., 29, 849 (1986)
• Jacobsen, W., et al.: Drug Metab. Dispos., 27, 173 (1986)
• Igel, M., et al.: Eur. J. Clin. Pharmacol., 57, 357 (1986)