(9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase编号: 183201
• 分子式: C18H24O2
• 平均质量: 272.38196
• 单一同位素质量: 272.17763001
• SMILES: C1(C2C(=CC(C([C@H]2C)CO1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1OCC2[C@H](C1C(=CC2C)C)C
• InChI: InChI=1S/C18H24O2/c1-11-9-12(2)17-13(3)15(11)10-20-18(17)14-7-5-6-8-16(14)19-4/h5-9,11,13,15,17-18H,10H2,1-4H3/t11?,13-,15?,17?,18?/m1/s1
• InChIKey: XMUHTPXBJSSVBI-AIYGJXHASA-N

名称和登记号

名称

• IUPAC标准名: (9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC传统名: (9R)-4-(2-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene

登记号

• PubChem SID: 164239111
• PubChem CID: 16395637

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7677507
• LogD (pH = 7.4): 3.7677507
• Log P: 3.7677507
• 摩尔折射率: 82.1383 cm^3
• 极化性: 32.107082 Å^3
• 极化表面积: 18.46 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

• 分类: Derivatives & analogs of Natural Compounds