3-[7-(acetyloxy)-8-methyl-2-oxo-2H-chromen-4-yl]-2-oxo-2H-chromen-7-yl acetate

• ChemBase编号: 203833
• 分子式: C23H16O8
• 平均质量: 420.36834
• 单一同位素质量: 420.08451747
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OC(=O)C)c2c(c(c(OC(=O)C)cc2)C)oc(=O)c1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OC(=O)C
• InChI: InChI=1S/C23H16O8/c1-11-19(29-13(3)25)7-6-16-17(10-21(26)31-22(11)16)18-8-14-4-5-15(28-12(2)24)9-20(14)30-23(18)27/h4-10H,1-3H3
• InChIKey: RGBVMKXBEFXACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(acetyloxy)-8-methyl-2-oxo-2H-chromen-4-yl]-2-oxo-2H-chromen-7-yl acetate
• IUPAC传统名: 3-[7-(acetyloxy)-8-methyl-2-oxochromen-4-yl]-2-oxochromen-7-yl acetate

登记号

• PubChem SID: 164259743
• PubChem CID: 1767098

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6367445
• LogD (pH = 7.4): 2.6367445
• Log P: 2.6367445
• 摩尔折射率: 108.0381 cm^3
• 极化性: 41.354553 Å^3
• 极化表面积: 105.2 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