5-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase编号: 187832
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1oc(C(=O)O)cc1)CCCC3
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H18O6/c1-11-16(24-10-12-6-8-17(25-12)19(21)22)9-7-14-13-4-2-3-5-15(13)20(23)26-18(11)14/h6-9H,2-5,10H2,1H3,(H,21,22)
• InChIKey: FEVMIGKSSIYWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC传统名: 5-[({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid

登记号

• PubChem SID: 164243742
• PubChem CID: 1321595

理论计算性质

• Acid pKa: 3.1123633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.262609
• LogD (pH = 7.4): 0.16213833
• Log P: 3.6217701
• 摩尔折射率: 93.2291 cm^3
• 极化性: 35.462658 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 4
• 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