(3S,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

• ChemBase编号: 305494
• 分子式: C14H22O3
• 平均质量: 238.32268
• 单一同位素质量: 238.15689456
• SMILES: C1CC([C@H]2[C@](C1)(C=C([C@H](C2)O)C(=O)O)C)(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2[C@](C=C1C(=O)O)(C)CCCC2(C)C
• InChI: InChI=1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)/t10-,11-,14+/m0/s1
• InChIKey: LQZXAHKUYJVAAR-COPLHBTASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
• IUPAC传统名: (3S,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
• 别名: 7-Hydroxy-11-nordrim-8-en-12-oic acid; BBP02008

理论计算性质

• Acid pKa: 4.7801456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6013451
• LogD (pH = 7.4): -0.17416653
• Log P: 2.396296
• 摩尔折射率: 66.2331 cm^3
• 极化性: 25.951931 Å^3
• 极化表面积: 57.53 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