4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 209688
• 分子式: C24H20O6
• 平均质量: 404.412
• 单一同位素质量: 404.12598836
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCC(=C)C)cc2)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C24H20O6/c1-13(2)12-28-19-9-8-16-17(11-21(25)29-22(16)14(19)3)18-10-15-6-5-7-20(27-4)23(15)30-24(18)26/h5-11H,1,12H2,2-4H3
• InChIKey: KVEHMZWOTXZOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4-(8-methoxy-2-oxochromen-3-yl)-8-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164265598
• PubChem CID: 1787293

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.081491
• LogD (pH = 7.4): 4.081491
• Log P: 4.081491
• 摩尔折射率: 112.1444 cm^3
• 极化性: 42.750187 Å^3
• 极化表面积: 71.06 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