(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylic acid

• ChemBase编号: 304253
• 分子式: C20H28O4
• 平均质量: 332.43392
• 单一同位素质量: 332.19875938
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CCC1=CCOC1=O)C)(C(=O)O)C
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1CCC1=CCOC1=O)(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)/t15-,16+,19+,20-/m0/s1
• InChIKey: FHQSDRHZGCMBKG-FIYPYCPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydro-2H-naphthalene-1-carboxylic acid
• 别名: Pinusolidic acid

登记号

• CAS号: 40433-82-7

理论计算性质

• Acid pKa: 4.4681554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3714416
• LogD (pH = 7.4): 1.6059486
• Log P: 4.4405003
• 摩尔折射率: 91.996 cm^3
• 极化性: 36.176914 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder