8-(3-hydroxy-6,7-dimethyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase编号: 181688
• 分子式: C20H16O7
• 平均质量: 368.33684
• 单一同位素质量: 368.08960285
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)C)C)O)c1c2c(cc(c1)C(=O)O)COCO2
• Canonical SMILES: OC(=O)c1cc2COCOc2c(c1)c1oc2cc(C)c(cc2c(=O)c1O)C
• InChI: InChI=1S/C20H16O7/c1-9-3-13-15(4-10(9)2)27-19(17(22)16(13)21)14-6-11(20(23)24)5-12-7-25-8-26-18(12)14/h3-6,22H,7-8H2,1-2H3,(H,23,24)
• InChIKey: RNVLONIMDKASPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxy-6,7-dimethyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC传统名: 8-(3-hydroxy-6,7-dimethyl-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

登记号

• PubChem SID: 164237598
• PubChem CID: 3821835

理论计算性质

• Acid pKa: 4.1480336
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6935396
• LogD (pH = 7.4): -0.018225882
• Log P: 3.061668
• 摩尔折射率: 97.148 cm^3
• 极化性: 36.129272 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