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

• ChemBase编号: 187791
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1oc(C(=O)O)cc1)cc3)CCC2
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H14O6/c19-17(20)15-7-5-11(23-15)9-22-10-4-6-13-12-2-1-3-14(12)18(21)24-16(13)8-10/h4-8H,1-3,9H2,(H,19,20)
• InChIKey: YDSZVOWSROECBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243701
• PubChem CID: 1765449

理论计算性质

• Acid pKa: 3.1123633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.304619
• LogD (pH = 7.4): -0.7958517
• Log P: 2.66378
• 摩尔折射率: 83.5869 cm^3
• 极化性: 31.873713 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: Rare Derivatives of Natural Compounds