1-[(2'R,14'R,15'S)-2',15'-dimethyl-14'-[(trimethylsilyl)oxy]spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-en-14'-yl]ethan-1-one

• ChemBase编号: 181186
• 分子式: C26H42O4Si
• 平均质量: 446.69478
• 单一同位素质量: 446.28523636
• SMILES: [C@]1([C@@]2(C(C3C([C@@]4(C(=CC3)CC3(OCCO3)CC4)C)CC2)CC1)C)(O[Si](C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)[C@]1(CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC1(C2)OCCO1)O[Si](C)(C)C
• InChI: InChI=1S/C26H42O4Si/c1-18(27)26(30-31(4,5)6)12-10-22-20-8-7-19-17-25(28-15-16-29-25)14-13-23(19,2)21(20)9-11-24(22,26)3/h7,20-22H,8-17H2,1-6H3/t20?,21?,22?,23-,24-,26-/m0/s1
• InChIKey: PSTZCHSKHUFSPW-XGQAODGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2'R,14'R,15'S)-2',15'-dimethyl-14'-[(trimethylsilyl)oxy]spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-yl]ethan-1-one
• IUPAC传统名: 1-[(2'R,14'R,15'S)-2',15'-dimethyl-14'-[(trimethylsilyl)oxy]spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-yl]ethanone

登记号

• PubChem SID: 164237096
• PubChem CID: 16395145

理论计算性质

• Acid pKa: 18.061281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5784
• LogD (pH = 7.4): 5.5784
• Log P: 5.5784
• 摩尔折射率: 120.5041 cm^3
• 极化性: 49.812576 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds