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

• ChemBase编号: 160655
• 分子式: C31H52O6Si
• 平均质量: 548.82648
• 单一同位素质量: 548.35331592
• SMILES: [C@@H]1(C[C@@H]2CO[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)C2)OC(=O)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)O[C@H]1C[C@@H]2CO[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)C2)(C)C
• InChI: InChI=1S/C31H52O6Si/c1-10-30(6,7)28(33)36-25-15-21-18-31(34-19-21)14-13-20(2)24(27(25)31)12-11-22-16-23(17-26(32)35-22)37-38(8,9)29(3,4)5/h13-14,20-25,27H,10-12,15-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,27-,31+/m0/s1
• InChIKey: RYABJKPQYNQPOE-OBRNGWCRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5S,6S,7S,9R)-5-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-methyl-11-oxatricyclo[7.2.1.0^1,^6]dodec-2-en-7-yl 2,2-dimethylbutanoate
• IUPAC传统名: (1S,4S,5S,6S,7S,9R)-5-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-methyl-11-oxatricyclo[7.2.1.0^1,^6]dodec-2-en-7-yl 2,2-dimethylbutanoate
• 别名: 2,2-Dimethylbutanoic Acid [3R-[3α,5β,5aα,6α(2R*,4R*),7α,9aS*]]-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-2H-3,9a-methano-1-benzoxepin-5-yl Ester; 4a',6'-Anhydro-4-tert-butyldimethylsilyl Simvastatin

登记号

• CAS号: 125175-64-6
• PubChem SID: 162254790
• PubChem CID: 46780403

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8536
• LogD (pH = 7.4): 5.8536
• Log P: 5.8536
• 摩尔折射率: 146.4524 cm^3
• 极化性: 60.521973 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 132-134°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A637845

Intermediate of the Simvastatin hydroxymethyl metabolite preparation.