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

• ChemBase编号: 180575
• 分子式: C23H33NO4
• 平均质量: 387.51242
• 单一同位素质量: 387.24095854
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)c1occc1)C)COC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)OC[C@]12COC(C([C@H]2C)C(=CC1C)C)c1ccco1
• InChI: InChI=1S/C23H33NO4/c1-15-12-16(2)23(14-28-22(25)24-18-8-5-4-6-9-18)13-27-21(20(15)17(23)3)19-10-7-11-26-19/h7,10-12,16-18,20-21H,4-6,8-9,13-14H2,1-3H3,(H,24,25)/t16?,17-,20?,21?,23-/m1/s1
• InChIKey: UBWSSQOTCAHVGX-ZQWXZHDDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236485
• PubChem CID: 16395009

理论计算性质

• Acid pKa: 14.806878
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2134247
• LogD (pH = 7.4): 4.2134247
• Log P: 4.2134247
• 摩尔折射率: 107.9779 cm^3
• 极化性: 42.348083 Å^3
• 极化表面积: 60.7 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: Rare Derivatives of Natural Compounds