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

• ChemBase编号: 185088
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• 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/C23H27NO4/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/h4-12,16-17,20-21H,13-14H2,1-3H3,(H,24,25)/t16?,17-,20?,21?,23-/m1/s1
• InChIKey: FYHMPRLWKQXILI-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-phenylcarbamate
• 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-phenylcarbamate

登记号

• PubChem SID: 164240998
• PubChem CID: 16396179

理论计算性质

• Acid pKa: 13.043506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4317226
• LogD (pH = 7.4): 4.4317217
• Log P: 4.4317226
• 摩尔折射率: 108.5221 cm^3
• 极化性: 41.60377 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

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds