methyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase编号: 207176
• 分子式: C23H18O8
• 平均质量: 422.38422
• 单一同位素质量: 422.10016754
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCC(=O)OC)cc2)C
• Canonical SMILES: COC(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C23H18O8/c1-12-17(29-11-20(25)28-3)8-7-14-15(10-19(24)30-21(12)14)16-9-13-5-4-6-18(27-2)22(13)31-23(16)26/h4-10H,11H2,1-3H3
• InChIKey: GOGOUDOATNLMJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263086
• PubChem CID: 1778289

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7307572
• LogD (pH = 7.4): 2.7307572
• Log P: 2.7307572
• 摩尔折射率: 109.5534 cm^3
• 极化性: 41.97798 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6
• 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