(2'S,7'S,9'R,11'S,15'R,16'S)-9'-[(tert-butyldimethylsilyl)oxy]-14'-(5-hydroxypentan-2-yl)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-16'-ol

• ChemBase编号: 168549
• 分子式: C32H58O5Si
• 平均质量: 550.88542
• 单一同位素质量: 550.40535149
• SMILES: C1C2(C[C@H]3[C@](C1)(C1C([C@@H](C3)O[Si](C(C)(C)C)(C)C)[C@H]3[C@]([C@H](C1)O)(C(CC3)C(CCCO)C)C)C)OCCO2
• Canonical SMILES: OCCCC(C1CC[C@@H]2[C@]1(C)[C@@H](O)CC1C2[C@@H](C[C@@H]2[C@]1(C)CCC1(C2)OCCO1)O[Si](C(C)(C)C)(C)C)C
• InChI: InChI=1S/C32H58O5Si/c1-21(10-9-15-33)23-11-12-24-28-25(19-27(34)31(23,24)6)30(5)13-14-32(35-16-17-36-32)20-22(30)18-26(28)37-38(7,8)29(2,3)4/h21-28,33-34H,9-20H2,1-8H3/t21?,22-,23?,24-,25?,26+,27-,28?,30-,31+/m0/s1
• InChIKey: ZDVCXQFUENFUQE-KDGIXGRUSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,7'S,9'R,11'S,15'R,16'S)-9'-[(tert-butyldimethylsilyl)oxy]-14'-(5-hydroxypentan-2-yl)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-16'-ol
• IUPAC传统名: (2'S,7'S,9'R,11'S,15'R,16'S)-9'-[(tert-butyldimethylsilyl)oxy]-14'-(5-hydroxypentan-2-yl)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-16'-ol
• 别名: 3,3-Ethylenedioxy-7α-tert-butyldimethylsiloxy-12α-hydroxy-5α-petromyzonal

登记号

• PubChem SID: 162262681
• PubChem CID: 45039202

理论计算性质

• Acid pKa: 16.785711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.7875
• LogD (pH = 7.4): 5.7875
• Log P: 5.7875
• 摩尔折射率: 150.1222 cm^3
• 极化性: 62.269794 Å^3
• 极化表面积: 68.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid