2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid

• ChemBase编号: 119697
• 分子式: C17H16O5
• 平均质量: 300.30594
• 单一同位素质量: 300.09977361
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C17H16O5/c1-7-10(4)21-15-9(3)16-12(5-11(7)15)8(2)13(6-14(18)19)17(20)22-16/h5H,6H2,1-4H3,(H,18,19)
• InChIKey: OWRHVCAKIFIAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid
• IUPAC传统名: {2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetic acid
• 别名: 2-(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid

登记号

• PubChem SID: 162107740
• PubChem CID: 906649

理论计算性质

• Acid pKa: 4.383578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8414029
• LogD (pH = 7.4): 0.087550975
• Log P: 2.9881592
• 摩尔折射率: 80.5273 cm^3
• 极化性: 31.409378 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