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

• ChemBase编号: 183177
• 分子式: C22H18O8
• 平均质量: 410.37352
• 单一同位素质量: 410.10016754
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2OC(=O)C)OC(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(c(o2)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H18O8/c1-11-20(14-4-5-16-17(8-14)27-7-6-26-16)22(25)21-18(28-11)9-15(29-12(2)23)10-19(21)30-13(3)24/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: BCSGTXGNFIJDBE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239087
• PubChem CID: 984080

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2672956
• LogD (pH = 7.4): 2.2672956
• Log P: 2.2672956
• 摩尔折射率: 104.7815 cm^3
• 极化性: 40.35694 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: Rare Derivatives of Natural Compounds