5-methyl-4-[({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase编号: 187863
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1cc(oc1C)C(=O)O)cc3)CCC2
• Canonical SMILES: Cc1oc(cc1COc1ccc2c(c1)oc(=O)c1c2CCC1)C(=O)O
• InChI: InChI=1S/C19H16O6/c1-10-11(7-17(24-10)18(20)21)9-23-12-5-6-14-13-3-2-4-15(13)19(22)25-16(14)8-12/h5-8H,2-4,9H2,1H3,(H,20,21)
• InChIKey: BRRJIEYERFLKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC传统名: 5-methyl-4-[({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid

登记号

• PubChem SID: 164243773
• PubChem CID: 2055784

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.623415
• LogD (pH = 7.4): -0.50977015
• Log P: 2.9433403
• 摩尔折射率: 88.8591 cm^3
• 极化性: 33.630085 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