3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase编号: 192423
• 分子式: C18H12O7
• 平均质量: 340.28368
• 单一同位素质量: 340.05830272
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C18H12O7/c19-10-2-3-11-13(8-10)25-17(18(21)22)15(16(11)20)9-1-4-12-14(7-9)24-6-5-23-12/h1-4,7-8,19H,5-6H2,(H,21,22)
• InChIKey: LVCGYXMMGGVONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carboxylic acid

登记号

• PubChem SID: 164248333
• PubChem CID: 5417006

理论计算性质

• Acid pKa: 1.8598651
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1888648
• LogD (pH = 7.4): -2.3068933
• Log P: 2.174762
• 摩尔折射率: 85.9838 cm^3
• 极化性: 32.62688 Å^3
• 极化表面积: 102.29 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: Rare Derivatives of Natural Compounds