5-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

• ChemBase编号: 305757
• 分子式: C20H34O2
• 平均质量: 306.48276
• 单一同位素质量: 306.25588033
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CCC(C=C)(C)O)C)C)CO
• Canonical SMILES: OCC1=CCC[C@H]2[C@@]1(C)CC[C@H]([C@]2(C)CCC(C=C)(O)C)C
• InChI: InChI=1S/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3/t15-,17-,18?,19+,20+/m1/s1
• InChIKey: VAQFTHFEFSWPGQ-MLXZXBODSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
• IUPAC传统名: 5-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
• 别名: BBP02348

理论计算性质

• Acid pKa: 17.500113
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9657147
• LogD (pH = 7.4): 3.9657147
• Log P: 3.9657147
• 摩尔折射率: 93.9255 cm^3
• 极化性: 36.882977 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil