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

• ChemBase编号: 184636
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)C=C)C)COC(=O)Nc1ccccc1
• Canonical SMILES: C=CC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H27NO3/c1-5-18-19-14(2)11-15(3)21(12-24-18,16(19)4)13-25-20(23)22-17-9-7-6-8-10-17/h5-11,15-16,18-19H,1,12-13H2,2-4H3,(H,22,23)/t15?,16-,18?,19?,21-/m1/s1
• InChIKey: HQCWLYGJDWRLIV-NRROGJQQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240546
• PubChem CID: 16396039

理论计算性质

• Acid pKa: 13.043506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.378253
• LogD (pH = 7.4): 4.378252
• Log P: 4.378253
• 摩尔折射率: 100.6813 cm^3
• 极化性: 38.59164 Å^3
• 极化表面积: 47.56 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: Derivatives & analogs of Natural Compounds