(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(furan-3-yl)ethan-1-ol

• ChemBase编号: 304695
• 分子式: C20H30O2
• 平均质量: 302.451
• 单一同位素质量: 302.2245802
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C[C@H](c1ccoc1)O)C)(C)C
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1C[C@H](c1cocc1)O)(C)CCCC2(C)C
• InChI: InChI=1S/C20H30O2/c1-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17(21)15-8-11-22-13-15/h8,11,13,16-18,21H,1,5-7,9-10,12H2,2-4H3/t16-,17+,18-,20+/m0/s1
• InChIKey: HJODEDKXJPYIBN-HLNWXESRSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-(furan-3-yl)ethan-1-ol
• IUPAC传统名: (1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanol
• 别名: 15,16-Epoxy-12-hydroxylabda- 8(17),13(16),14-triene

登记号

• CAS号: 61597-55-5

理论计算性质

• Acid pKa: 14.004433
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.7127433
• LogD (pH = 7.4): 4.712743
• Log P: 4.7127433
• 摩尔折射率: 89.8024 cm^3
• 极化性: 35.58166 Å^3
• 极化表面积: 33.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder