3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-diethoxyoxolane-3,4-diol

• ChemBase编号: 304652
• 分子式: C24H40O5
• 平均质量: 408.5714
• 单一同位素质量: 408.28757438
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/C1(C(OC(C1O)OCC)OCC)O)C)(C)C
• Canonical SMILES: CCOC1OC(C(C1(O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O)OCC
• InChI: InChI=1S/C24H40O5/c1-7-27-20-19(25)24(26,21(29-20)28-8-2)15-12-17-16(3)10-11-18-22(4,5)13-9-14-23(17,18)6/h12,15,17-21,25-26H,3,7-11,13-14H2,1-2,4-6H3/b15-12+/t17-,18-,19?,20?,21?,23+,24?/m0/s1
• InChIKey: LILLMBRHAMQAQS-OYJBHAEYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-diethoxyoxolane-3,4-diol
• IUPAC传统名: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-2,5-diethoxyoxolane-3,4-diol
• 别名: BBP00892

理论计算性质

• Acid pKa: 11.497179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.432933
• LogD (pH = 7.4): 4.4328985
• Log P: 4.4329333
• 摩尔折射率: 114.226 cm^3
• 极化性: 45.579865 Å^3
• 极化表面积: 68.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil

产品相关信息

• 纯度: 95.0