[(1S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol

• ChemBase编号: 184378
• 分子式: C15H26O2
• 平均质量: 238.36574
• 单一同位素质量: 238.19328007
• SMILES: C12(C(C[C@@](OC1)(CC2)CCC=C(C)C)C)CO
• Canonical SMILES: OCC12CC[C@](OC1)(CC2C)CCC=C(C)C
• InChI: InChI=1S/C15H26O2/c1-12(2)5-4-6-15-8-7-14(10-16,11-17-15)13(3)9-15/h5,13,16H,4,6-11H2,1-3H3/t13?,14?,15-/m0/s1
• InChIKey: LQPMZMFZFJEKHJ-NRXISQOPSA-N

名称和登记号

名称

• IUPAC标准名: [(1S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol
• IUPAC传统名: [(1S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methanol

登记号

• PubChem SID: 164240288
• PubChem CID: 16395956

理论计算性质

• Acid pKa: 15.031432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7731848
• LogD (pH = 7.4): 2.7731848
• Log P: 2.7731848
• 摩尔折射率: 71.2509 cm^3
• 极化性: 27.971695 Å^3
• 极化表面积: 29.46 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

• 简要说明: 2 Isomers 80%:20%
• 分类: Derivatives & analogs of Natural Compounds