[(1R,5R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 185230
• 分子式: C15H26O2
• 平均质量: 238.36574
• 单一同位素质量: 238.19328007
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)CCC)C)CO
• Canonical SMILES: CCCC1OC[C@]2(C([C@@H]1C(=CC2C)C)C)CO
• InChI: InChI=1S/C15H26O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h7,11-14,16H,5-6,8-9H2,1-4H3/t11?,12?,13?,14-,15+/m0/s1
• InChIKey: BCAUUCDDNVFSTF-KDLDWMSOSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(1R,5R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164241140
• PubChem CID: 16396222

理论计算性质

• Acid pKa: 15.012696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6220775
• LogD (pH = 7.4): 2.6220775
• Log P: 2.6220775
• 摩尔折射率: 71.1089 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: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (4:1)
• 分类: Derivatives & analogs of Natural Compounds