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

• ChemBase编号: 182177
• 分子式: C22H35NO3
• 平均质量: 361.5182
• 单一同位素质量: 361.26169399
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)/C=C/C)C)COC(=O)NC1CCCCC1
• Canonical SMILES: C/C=C/C1OC[C@@]2([C@@H](C1C(=CC2C)C)C)COC(=O)NC1CCCCC1
• InChI: InChI=1S/C22H35NO3/c1-5-9-19-20-15(2)12-16(3)22(13-25-19,17(20)4)14-26-21(24)23-18-10-7-6-8-11-18/h5,9,12,16-20H,6-8,10-11,13-14H2,1-4H3,(H,23,24)/b9-5+/t16?,17-,19?,20?,22-/m1/s1
• InChIKey: IOUYXYGRBKBIAU-NSJAUVOHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238087
• PubChem CID: 16395378

理论计算性质

• Acid pKa: 15.290172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.54659
• LogD (pH = 7.4): 4.54659
• Log P: 4.54659
• 摩尔折射率: 105.8106 cm^3
• 极化性: 41.17133 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: Rare Derivatives of Natural Compounds