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

• ChemBase编号: 185502
• 分子式: C17H30O2
• 平均质量: 266.4189
• 单一同位素质量: 266.2245802
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)CCCCC)C)CO
• Canonical SMILES: CCCCCC1OC[C@]2(C([C@@H]1C(=CC2C)C)C)CO
• InChI: InChI=1S/C17H30O2/c1-5-6-7-8-15-16-12(2)9-13(3)17(10-18,11-19-15)14(16)4/h9,13-16,18H,5-8,10-11H2,1-4H3/t13?,14?,15?,16-,17+/m0/s1
• InChIKey: KWAQTWWTBCDMPK-LSSJBHJESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241412
• PubChem CID: 16396316

理论计算性质

• Acid pKa: 15.012696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.511215
• LogD (pH = 7.4): 3.511215
• Log P: 3.511215
• 摩尔折射率: 80.3109 cm^3
• 极化性: 31.659975 Å^3
• 极化表面积: 29.46 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

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