2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetic acid

• ChemBase编号: 119705
• 分子式: C16H14O5
• 平均质量: 286.27936
• 单一同位素质量: 286.08412355
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)O)C)c(co3)C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C16H14O5/c1-7-4-11-14(15-13(7)8(2)6-20-15)9(3)10(5-12(17)18)16(19)21-11/h4,6H,5H2,1-3H3,(H,17,18)
• InChIKey: KUVFVDPDNSDQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetic acid
• IUPAC传统名: {3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetic acid
• 别名: 2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetic acid

登记号

• PubChem SID: 162107878
• PubChem CID: 1767780

理论计算性质

• Acid pKa: 4.4534497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7061123
• LogD (pH = 7.4): -0.057636965
• Log P: 2.7885978
• 摩尔折射率: 75.3776 cm^3
• 极化性: 29.649708 Å^3
• 极化表面积: 76.74 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