[(1R,5R)-4-(4-methoxyphenyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 183948
• 分子式: C17H22O3
• 平均质量: 274.35478
• 单一同位素质量: 274.15689456
• SMILES: [C@H]12C(OC[C@@](C2)(CC=C1C)CO)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@]12COC([C@H](C2)C(=CC1)C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H22O3/c1-12-7-8-17(10-18)9-15(12)16(20-11-17)13-3-5-14(19-2)6-4-13/h3-7,15-16,18H,8-11H2,1-2H3/t15-,16?,17-/m1/s1
• InChIKey: HEMNASNJLGAVFA-PWZMFNOBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239858
• PubChem CID: 16395846

理论计算性质

• Acid pKa: 15.028772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2909422
• LogD (pH = 7.4): 2.2909422
• Log P: 2.2909422
• 摩尔折射率: 79.2139 cm^3
• 极化性: 30.866966 Å^3
• 极化表面积: 38.69 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

• 分类: Rare Derivatives of Natural Compounds