7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-5-hydroxy-2-phenyl-4H-chromen-4-one

• ChemBase编号: 181101
• 分子式: C24H24O6
• 平均质量: 408.44376
• 单一同位素质量: 408.15728849
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C24H24O6/c1-24(2)13-16(8-9-29-24)20(27)14-28-17-10-18(25)23-19(26)12-21(30-22(23)11-17)15-6-4-3-5-7-15/h3-7,10-12,16,25H,8-9,13-14H2,1-2H3
• InChIKey: PFDVTXCGQNKXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-5-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-5-hydroxy-2-phenylchromen-4-one

登记号

• PubChem SID: 164237011
• PubChem CID: 5336084

理论计算性质

• Acid pKa: 8.550613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0815315
• LogD (pH = 7.4): 4.052497
• Log P: 4.081915
• 摩尔折射率: 112.8587 cm^3
• 极化性: 43.16963 Å^3
• 极化表面积: 82.06 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