[(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-butylcarbamate

• ChemBase编号: 181360
• 分子式: C24H33NO5
• 平均质量: 415.52252
• 单一同位素质量: 415.23587316
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1cc2c(OCO2)cc1)C)COC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H33NO5/c1-5-6-9-25-23(26)28-13-24-12-27-22(21(17(24)4)15(2)10-16(24)3)18-7-8-19-20(11-18)30-14-29-19/h7-8,10-11,16-17,21-22H,5-6,9,12-14H2,1-4H3,(H,25,26)/t16?,17-,21?,22?,24-/m1/s1
• InChIKey: IIOVNYVUSZTJQU-CPUZKTHSSA-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-butylcarbamate
• 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-butylcarbamate

登记号

• PubChem SID: 164237270
• PubChem CID: 16395184

理论计算性质

• Acid pKa: 15.740177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.30104
• LogD (pH = 7.4): 4.30104
• Log P: 4.30104
• 摩尔折射率: 114.2133 cm^3
• 极化性: 44.99464 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7
• 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