(1R,2S,4S,5S,9S,10S,13R)-2-(acetyloxy)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase编号: 305999
• 分子式: C22H32O4
• 平均质量: 360.48708
• 单一同位素质量: 360.2300595
• SMILES: C1C[C@@]([C@@H]2[C@@](C1)([C@H]1[C@]3([C@H](C2)OC(=O)C)CC(=C)[C@@H](CC1)C3)C)(C(=O)O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@H](C4)CC3)(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C22H32O4/c1-13-11-22-12-15(13)6-7-16(22)20(3)8-5-9-21(4,19(24)25)17(20)10-18(22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15?,16-,17-,18-,20-,21-,22-/m0/s1
• InChIKey: OTGKWSJHAGHYIW-FHCXHQDESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4S,5S,9S,10S,13R)-2-(acetyloxy)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC传统名: (1R,2S,4S,5S,9S,10S,13R)-2-(acetyloxy)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• 别名: Acetylsventenic acid

登记号

• CAS号: 126737-42-6

理论计算性质

• Acid pKa: 4.575948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0462966
• LogD (pH = 7.4): 1.2715561
• Log P: 4.018145
• 摩尔折射率: 98.0306 cm^3
• 极化性: 39.373833 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder