(2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

• ChemBase编号: 304516
• 分子式: C20H32O3
• 平均质量: 320.46628
• 单一同位素质量: 320.23514488
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/C(=O)O)/C)C)(C)C)O
• Canonical SMILES: C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20+/m0/s1
• InChIKey: LNWOKEZJIRLIDO-ZJGHDVHGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• IUPAC传统名: (2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
• 别名: Alepterolic acid

登记号

• CAS号: 63399-38-2

理论计算性质

• Acid pKa: 4.8164215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4840286
• LogD (pH = 7.4): 1.7106631
• Log P: 4.248774
• 摩尔折射率: 93.4367 cm^3
• 极化性: 36.75377 Å^3
• 极化表面积: 57.53 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

产品相关信息

• 纯度: 98.5