[(1R,9R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate

• ChemBase编号: 181891
• 分子式: C26H35NO5
• 平均质量: 441.5598
• 单一同位素质量: 441.25152323
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)c1cc2c(OCO2)cc1)C)COC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)OC[C@]12COC(C([C@H]2C)C(=CC1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H35NO5/c1-16-11-17(2)26(14-30-25(28)27-20-7-5-4-6-8-20)13-29-24(23(16)18(26)3)19-9-10-21-22(12-19)32-15-31-21/h9-12,17-18,20,23-24H,4-8,13-15H2,1-3H3,(H,27,28)/t17?,18-,23?,24?,26-/m1/s1
• InChIKey: OLBNGLBVDWDALE-TVFIMIGZSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,9R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
• IUPAC传统名: [(1R,9R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate

登记号

• PubChem SID: 164237801
• PubChem CID: 16395311

理论计算性质

• Acid pKa: 15.06245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7764115
• LogD (pH = 7.4): 4.7764115
• Log P: 4.7764115
• 摩尔折射率: 121.3539 cm^3
• 极化性: 47.94802 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds