(1R,4aS,5R,6R)-5-(5-hydroxy-3-methylpentyl)-1,5,6-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1-carboxylic acid

• ChemBase编号: 304482
• 分子式: C20H34O3
• 平均质量: 322.48216
• 单一同位素质量: 322.25079495
• SMILES: C1C[C@](C2=CC[C@H]([C@]([C@@H]2C1)(CCC(CCO)C)C)C)(C(=O)O)C
• Canonical SMILES: OCCC(CC[C@]1(C)[C@H](C)CC=C2[C@H]1CCC[C@@]2(C)C(=O)O)C
• InChI: InChI=1S/C20H34O3/c1-14(10-13-21)9-12-19(3)15(2)7-8-17-16(19)6-5-11-20(17,4)18(22)23/h8,14-16,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14?,15-,16-,19-,20-/m1/s1
• InChIKey: PHBNWBMJJWMICH-VEEQJKKCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,5R,6R)-5-(5-hydroxy-3-methylpentyl)-1,5,6-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (1R,4aS,5R,6R)-5-(5-hydroxy-3-methylpentyl)-1,5,6-trimethyl-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
• 别名: 15-Hydroxy-5-halimen-18-oic acid; BBP00679

理论计算性质

• Acid pKa: 4.8342113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.792656
• LogD (pH = 7.4): 2.0205967
• Log P: 4.5427413
• 摩尔折射率: 94.1475 cm^3
• 极化性: 36.99437 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil