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

• ChemBase编号: 181796
• 分子式: C35H52O3
• 平均质量: 520.78558
• 单一同位素质量: 520.39164552
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)Oc1c(C)cccc1)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)Oc1ccccc1C
• InChI: InChI=1S/C35H52O3/c1-5-6-7-8-9-10-14-26-17-19-30-29-18-16-27-24-28(37-33(36)38-32-15-12-11-13-25(32)2)20-22-35(27,4)31(29)21-23-34(26,30)3/h11-13,15-16,26,28-31H,5-10,14,17-24H2,1-4H3/t26?,28-,29?,30?,31?,34+,35-/m0/s1
• InChIKey: ZMWGTNHAGAIBGN-FJWYWGIJSA-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-methylphenyl carbonate
• 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-methylphenyl carbonate

登记号

• PubChem SID: 164237706
• PubChem CID: 16395284

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 10.659784
• LogD (pH = 7.4): 10.659784
• Log P: 10.659784
• 摩尔折射率: 156.3152 cm^3
• 极化性: 61.968967 Å^3
• 极化表面积: 35.53 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