7-(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-5-yl acetate

• ChemBase编号: 181536
• 分子式: C21H16O8
• 平均质量: 396.34694
• 单一同位素质量: 396.08451747
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(co2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H16O8/c1-11(22)28-14-8-18-20(19(9-14)29-12(2)23)21(24)15(10-27-18)13-3-4-16-17(7-13)26-6-5-25-16/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: XAQRBTDCNVGVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-5-yl acetate
• IUPAC传统名: 7-(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-5-yl acetate

登记号

• PubChem SID: 164237446
• PubChem CID: 984175

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0652227
• LogD (pH = 7.4): 2.0652227
• Log P: 2.0652227
• 摩尔折射率: 98.9624 cm^3
• 极化性: 38.528103 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5
• 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