[(1S,4aR,5S,6R)-6-[(benzoyloxy)methyl]-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-decahydronaphthalen-1-yl]methyl benzoate

• ChemBase编号: 192659
• 分子式: C34H40O5
• 平均质量: 528.6784
• 单一同位素质量: 528.28757438
• SMILES: [C@@]12(C([C@@](COC(=O)c3ccccc3)(CCC2)C)CC[C@H]([C@@H]1CCc1cocc1)COC(=O)c1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1)OC[C@@H]1CCC2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)COC(=O)c1ccccc1
• InChI: InChI=1S/C34H40O5/c1-33(24-39-32(36)27-12-7-4-8-13-27)19-9-20-34(2)29(16-14-25-18-21-37-22-25)28(15-17-30(33)34)23-38-31(35)26-10-5-3-6-11-26/h3-8,10-13,18,21-22,28-30H,9,14-17,19-20,23-24H2,1-2H3/t28-,29-,30?,33+,34+/m0/s1
• InChIKey: BDBXSKLPSPGPOP-JQTHCXBCSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4aR,5S,6R)-6-[(benzoyloxy)methyl]-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-decahydronaphthalen-1-yl]methyl benzoate
• IUPAC传统名: [(1S,4aR,5S,6R)-6-[(benzoyloxy)methyl]-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-octahydronaphthalen-1-yl]methyl benzoate

登记号

• PubChem SID: 164248569
• PubChem CID: 16397889

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.642303
• LogD (pH = 7.4): 8.642303
• Log P: 8.642303
• 摩尔折射率: 151.7798 cm^3
• 极化性: 59.469227 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds