(3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylcyclohex-1-en-1-yl trifluoromethanesulfonate

• ChemBase编号: 162219
• 分子式: C20H39F3O5SSi2
• 平均质量: 504.7518696
• 单一同位素质量: 504.20088307
• SMILES: C1[C@H](C[C@@H](C(=C1OS(=O)(=O)C(F)(F)F)C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: CC1=C(C[C@H](C[C@@H]1O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C20H39F3O5SSi2/c1-14-16(26-29(24,25)20(21,22)23)12-15(27-30(8,9)18(2,3)4)13-17(14)28-31(10,11)19(5,6)7/h15,17H,12-13H2,1-11H3/t15-,17+/m1/s1
• InChIKey: YOIMFEXPXGPPAD-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylcyclohex-1-en-1-yl trifluoromethanesulfonate
• IUPAC传统名: (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylcyclohex-1-en-1-yl trifluoromethanesulfonate
• 别名: 1,1,1-Trifluoro-methanesulfonic Acid (3S,5S)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methyl-1-cyclohexen-1-yl Ester; (3S,5S)-3,5-Bis(tert-butyldimethylsilyloxy)-2-methyl-1-cyclohexen-1-ol 1-Trifluoromethanesulfonate

登记号

• CAS号: 189894-13-1
• PubChem SID: 162256354
• PubChem CID: 10577469

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7064
• LogD (pH = 7.4): 5.7064
• Log P: 5.7064
• 摩尔折射率: 111.0478 cm^3
• 极化性: 48.059826 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 9
• 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 - B415795

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.

参考文献

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