(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-cyclohexylacetate

• ChemBase编号: 183344
• 分子式: C35H58O2
• 平均质量: 510.83382
• 单一同位素质量: 510.4436811
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CC1CCCCC1)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CC1CCCCC1
• InChI: InChI=1S/C35H58O2/c1-4-5-6-7-8-12-15-27-17-19-31-30-18-16-28-25-29(37-33(36)24-26-13-10-9-11-14-26)20-22-35(28,3)32(30)21-23-34(27,31)2/h16,26-27,29-32H,4-15,17-25H2,1-3H3/t27?,29-,30?,31?,32?,34+,35-/m0/s1
• InChIKey: IHAKLGIJTRDLFE-WAACUCMXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-cyclohexylacetate
• IUPAC传统名: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-cyclohexylacetate

登记号

• PubChem SID: 164239254
• PubChem CID: 16395680

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 10.171217
• LogD (pH = 7.4): 10.171217
• Log P: 10.171217
• 摩尔折射率: 155.6501 cm^3
• 极化性: 62.116734 Å^3
• 极化表面积: 26.3 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: Rare Derivatives of Natural Compounds