(3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylidenecyclohexan-1-one

• ChemBase编号: 162218
• 分子式: C19H38O3Si2
• 平均质量: 370.67422
• 单一同位素质量: 370.23594814
• SMILES: C1[C@H](C[C@@H](C(=C)C1=O)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: C=C1C(=O)C[C@H](C[C@@H]1O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C19H38O3Si2/c1-14-16(20)12-15(21-23(8,9)18(2,3)4)13-17(14)22-24(10,11)19(5,6)7/h15,17H,1,12-13H2,2-11H3/t15-,17+/m1/s1
• InChIKey: HMIPXZOWGMCFDW-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylidenecyclohexan-1-one
• IUPAC传统名: (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylidenecyclohexan-1-one
• 别名: (3S-trans)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methylene-cyclohexanone; (3S,5S)-3,5-Bis(tert-butyldimethylsilyloxy)-2-methylene-cyclohexanone

登记号

• CAS号: 190062-19-2
• PubChem SID: 162256353
• PubChem CID: 10833001

理论计算性质

• Acid pKa: 18.650328
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1753
• LogD (pH = 7.4): 5.1753
• Log P: 5.1753
• 摩尔折射率: 95.3089 cm^3
• 极化性: 42.07382 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 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: White Solid

详细说明

Toronto Research Chemicals - B415785

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.

参考文献

• Lee, N., et al.: Biochem., 36, 9429 (1997)