(1'S,2S,4'S,5'R,9'S,10'R,12'S)-5'-(hydroxymethyl)-5,5,5',9'-tetramethylspiro[1,4-dioxolane-2,13'-tetracyclo[10.2.2.01,10.04,9]hexadecane]-6'-one

• ChemBase编号: 306389
• 分子式: C23H36O4
• 平均质量: 376.52954
• 单一同位素质量: 376.26135963
• SMILES: C1C(=O)[C@]([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]2([C@H](C1)CC3)COC(O2)(C)C)C)(CO)C
• Canonical SMILES: OC[C@]1(C)C(=O)CC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H](CC1)[C@@]1(C3)COC(O1)(C)C)C
• InChI: InChI=1S/C23H36O4/c1-19(2)26-14-23(27-19)12-22-9-5-15(23)11-17(22)20(3)8-7-18(25)21(4,13-24)16(20)6-10-22/h15-17,24H,5-14H2,1-4H3/t15-,16-,17-,20+,21-,22+,23+/m0/s1
• InChIKey: NTFUANBOWUHVBM-NDSNRMTASA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2S,4'S,5'R,9'S,10'R,12'S)-5'-(hydroxymethyl)-5,5,5',9'-tetramethylspiro[1,4-dioxolane-2,13'-tetracyclo[10.2.2.0^1,^1^0.0^4,^9]hexadecane]-6'-one
• IUPAC传统名: (1'S,2S,4'S,5'R,9'S,10'R,12'S)-5'-(hydroxymethyl)-5,5,5',9'-tetramethylspiro[1,4-dioxolane-2,13'-tetracyclo[10.2.2.0^1,^1^0.0^4,^9]hexadecane]-6'-one
• 别名: BBP03223

理论计算性质

• Acid pKa: 14.954959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.356037
• LogD (pH = 7.4): 3.356037
• Log P: 3.356037
• 摩尔折射率: 103.7696 cm^3
• 极化性: 41.52801 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder