(1R,2S,4aR,4bS,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-ol

• ChemBase编号: 304868
• 分子式: C20H32O2
• 平均质量: 304.46688
• 单一同位素质量: 304.24023026
• SMILES: C1[C@@H]([C@]([C@H]2[C@](C1)([C@@H]1C(=C[C@](CC1)(C=C)C)CC2)C)(CO)C)O
• Canonical SMILES: C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O
• InChI: InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1
• InChIKey: OJSKJQFODPKTBT-APNJTCTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4aR,4bS,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-ol
• IUPAC传统名: (1R,2S,4aR,4bS,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
• 别名: 8(14),15-Isopimaradiene-3,18-diol

登记号

• CAS号: 59219-64-6

理论计算性质

• Acid pKa: 14.485922
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3639097
• LogD (pH = 7.4): 3.3639097
• Log P: 3.3639097
• 摩尔折射率: 91.9078 cm^3
• 极化性: 36.14746 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder