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

• ChemBase编号: 182207
• 分子式: C24H41NO3
• 平均质量: 391.58724
• 单一同位素质量: 391.30864418
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)CCCCC)C)COC(=O)NC1CCCCC1
• Canonical SMILES: CCCCCC1OC[C@@]2([C@@H](C1C(=CC2C)C)C)COC(=O)NC1CCCCC1
• InChI: InChI=1S/C24H41NO3/c1-5-6-8-13-21-22-17(2)14-18(3)24(15-27-21,19(22)4)16-28-23(26)25-20-11-9-7-10-12-20/h14,18-22H,5-13,15-16H2,1-4H3,(H,25,26)/t18?,19-,21?,22?,24-/m1/s1
• InChIKey: MIQXWLSSVRFKLI-PLIXUWJQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238117
• PubChem CID: 16395388

理论计算性质

• Acid pKa: 15.319607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6417413
• LogD (pH = 7.4): 5.6417413
• Log P: 5.6417413
• 摩尔折射率: 114.05 cm^3
• 极化性: 45.09676 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds