(1S,2R,5R,7S,10R,11S,14S,15S)-5-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-ol

• ChemBase编号: 163334
• 分子式: C25H44O2Si
• 平均质量: 404.70116
• 单一同位素质量: 404.31105718
• SMILES: C1=C[C@]2([C@H](C[C@H]1O[Si](C(C)(C)C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=C[C@@H](C2)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C25H44O2Si/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h12,14,17-22,26H,8-11,13,15-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,24-,25-/m0/s1
• InChIKey: FVDOFUFSIKUQEY-RIDRLPTGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,7S,10R,11S,14S,15S)-5-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-14-ol
• IUPAC传统名: (1S,2R,5R,7S,10R,11S,14S,15S)-5-[(tert-butyldimethylsilyl)oxy]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-14-ol
• 别名: 3β-O-tert-Butyldimethylsilyl 17β-Hydroxy 1-Αndrostene; 3β-O-tert-Butyldimethylsilyl 1-Αndrosten-17β-ol

登记号

• PubChem SID: 162257469
• PubChem CID: 71314396

理论计算性质

• Acid pKa: 19.377705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.8732
• LogD (pH = 7.4): 5.8732
• Log P: 5.8732
• 摩尔折射率: 115.4419 cm^3
• 极化性: 47.87283 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - B691220

Used in the preparation of Androsterone (A637535) analogues.