{1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methanol

• ChemBase编号: 183946
• 分子式: C11H20O2
• 平均质量: 184.2753
• 单一同位素质量: 184.14632988
• SMILES: C12(C(C[C@](OC2)(CC1C)C)C)CO
• Canonical SMILES: OCC12CO[C@](CC1C)(CC2C)C
• InChI: InChI=1S/C11H20O2/c1-8-4-10(3)5-9(2)11(8,6-12)7-13-10/h8-9,12H,4-7H2,1-3H3/t8?,9?,10-,11?
• InChIKey: UMZWMUSNXDYWDC-DJXHBCMISA-N

名称和登记号

名称

• IUPAC标准名: {1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methanol
• IUPAC传统名: {1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methanol

登记号

• PubChem SID: 164239856
• PubChem CID: 3725683

理论计算性质

• Acid pKa: 15.023395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3225358
• LogD (pH = 7.4): 1.3225358
• Log P: 1.3225358
• 摩尔折射率: 52.0739 cm^3
• 极化性: 20.842625 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 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