[(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl]methanol

• ChemBase编号: 305657
• 分子式: C20H32O
• 平均质量: 288.46748
• 单一同位素质量: 288.24531564
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)C/C=C(\C)/C=C)C)(CO)C
• Canonical SMILES: C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO)/C
• InChI: InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/b15-8+/t17-,18-,19+,20+/m0/s1
• InChIKey: KDNYVXLYMQKQHH-OCHVYMGISA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl]methanol
• IUPAC传统名: [(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-hexahydro-2H-naphthalen-1-yl]methanol
• 别名: trans-Communol; Elliotinol

登记号

• CAS号: 10178-31-1

理论计算性质

• Acid pKa: 18.592337
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.8553224
• LogD (pH = 7.4): 4.8553224
• Log P: 4.8553224
• 摩尔折射率: 92.0979 cm^3
• 极化性: 36.065807 Å^3
• 极化表面积: 20.23 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: Oil