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

• ChemBase编号: 184830
• 分子式: C27H33NO3
• 平均质量: 419.55582
• 单一同位素质量: 419.24604392
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)CCc1ccccc1)C)COC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OC[C@]12COC(C([C@H]2C)C(=CC1C)C)CCc1ccccc1
• InChI: InChI=1S/C27H33NO3/c1-19-16-20(2)27(18-31-26(29)28-23-12-8-5-9-13-23)17-30-24(25(19)21(27)3)15-14-22-10-6-4-7-11-22/h4-13,16,20-21,24-25H,14-15,17-18H2,1-3H3,(H,28,29)/t20?,21-,24?,25?,27-/m1/s1
• InChIKey: XELGSXZQIKSUPR-WULLNTPZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240740
• PubChem CID: 16396096

理论计算性质

• Acid pKa: 13.043506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.104706
• LogD (pH = 7.4): 6.104705
• Log P: 6.104706
• 摩尔折射率: 125.4872 cm^3
• 极化性: 48.364246 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds