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

• ChemBase编号: 119706
• 分子式: C17H16O5
• 平均质量: 300.30594
• 单一同位素质量: 300.09977361
• SMILES: c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)O)C)C)C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C17H16O5/c1-7-5-12-15(16-14(7)8(2)10(4)21-16)9(3)11(6-13(18)19)17(20)22-12/h5H,6H2,1-4H3,(H,18,19)
• InChIKey: WXSGUOVEIIVWMK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107745
• PubChem CID: 1774722

理论计算性质

• Acid pKa: 4.543217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.987032
• LogD (pH = 7.4): 0.21444668
• Log P: 2.9881592
• 摩尔折射率: 80.5273 cm^3
• 极化性: 31.40993 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