[(1S,5R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

• ChemBase编号: 183155
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)C)C)COC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OC[C@@]12COC([C@H](C2C)C(=CC1C)C)C
• InChI: InChI=1S/C20H27NO3/c1-13-10-14(2)20(11-23-16(4)18(13)15(20)3)12-24-19(22)21-17-8-6-5-7-9-17/h5-10,14-16,18H,11-12H2,1-4H3,(H,21,22)/t14?,15?,16?,18-,20-/m0/s1
• InChIKey: KPUIORAMYKZOGW-PRUDNTMWSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
• IUPAC传统名: [(1S,5R)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

登记号

• PubChem SID: 164239065
• PubChem CID: 16395628

理论计算性质

• Acid pKa: 13.043506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.003811
• LogD (pH = 7.4): 4.00381
• Log P: 4.003811
• 摩尔折射率: 96.2672 cm^3
• 极化性: 36.98946 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 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