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

• ChemBase编号: 208871
• 分子式: C24H20O8
• 平均质量: 436.4108
• 单一同位素质量: 436.1158176
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(OC(C(=O)OC)C)cc2)C)oc(=O)c1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1cc2cccc(c2oc1=O)OC)C
• InChI: InChI=1S/C24H20O8/c1-12-18(30-13(2)23(26)29-4)9-8-15-16(11-20(25)31-21(12)15)17-10-14-6-5-7-19(28-3)22(14)32-24(17)27/h5-11,13H,1-4H3
• InChIKey: NVACJIKHPZSPRQ-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}propanoate
• IUPAC传统名: methyl 2-{[4-(8-methoxy-2-oxochromen-3-yl)-8-methyl-2-oxochromen-7-yl]oxy}propanoate

登记号

• PubChem SID: 164264781
• PubChem CID: 4834855

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2995214
• LogD (pH = 7.4): 3.2995214
• Log P: 3.2995214
• 摩尔折射率: 114.0473 cm^3
• 极化性: 43.810146 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