2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propan-2-ol

• ChemBase编号: 305072
• 分子式: C20H30O2
• 平均质量: 302.451
• 单一同位素质量: 302.2245802
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(C)(C)O)C)(C)CO
• Canonical SMILES: OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1
• InChIKey: FKCPLBHSZGVMNG-YSIASYRMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propan-2-ol
• IUPAC传统名: 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-ol
• 别名: 8,11,13-Abietatriene-15,18-diol; Daturabietatriene

登记号

• CAS号: 65894-41-9

理论计算性质

• Acid pKa: 14.508794
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9610937
• LogD (pH = 7.4): 3.9610937
• Log P: 3.9610937
• 摩尔折射率: 91.1836 cm^3
• 极化性: 35.74006 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