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

• ChemBase编号: 184526
• 分子式: C14H22O2
• 平均质量: 222.32328
• 单一同位素质量: 222.16197994
• SMILES: [C@]12(C([C@@H](C(=CC1C)C)C(OC2)C=C)C)CO
• Canonical SMILES: C=CC1OC[C@@]2(C([C@H]1C(=CC2C)C)C)CO
• InChI: InChI=1S/C14H22O2/c1-5-12-13-9(2)6-10(3)14(7-15,8-16-12)11(13)4/h5-6,10-13,15H,1,7-8H2,2-4H3/t10?,11?,12?,13-,14+/m1/s1
• InChIKey: IWUQDBGHUILOGW-JJRYREJMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240436
• PubChem CID: 16396000

理论计算性质

• Acid pKa: 15.012657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0294285
• LogD (pH = 7.4): 2.0294285
• Log P: 2.0294285
• 摩尔折射率: 66.398 cm^3
• 极化性: 25.888853 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds