2-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase编号: 185557
• 分子式: C18H24O3
• 平均质量: 288.38136
• 单一同位素质量: 288.17254463
• SMILES: [C@@]12(C([C@H](C(OC2)c2c(O)cccc2)C(=CC1C)C)C)CO
• Canonical SMILES: OC[C@@]12COC([C@@H](C2C)C(=CC1C)C)c1ccccc1O
• InChI: InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-6-4-5-7-15(14)20/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12?,13?,16?,17?,18-/m1/s1
• InChIKey: GJLCIUAVBPZOAT-IYVMFZPESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC传统名: 2-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

登记号

• PubChem SID: 164241467
• PubChem CID: 16396335

理论计算性质

• Acid pKa: 9.08212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7189734
• LogD (pH = 7.4): 2.7102056
• Log P: 2.7190864
• 摩尔折射率: 83.8288 cm^3
• 极化性: 32.637695 Å^3
• 极化表面积: 49.69 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

• 分类: Derivatives & analogs of Natural Compounds