8-[(3,4-dimethoxyphenyl)(methoxy)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one

• ChemBase编号: 220396
• 分子式: C24H22O6
• 平均质量: 406.42788
• 单一同位素质量: 406.14163842
• SMILES: c12c3c(c(c(C(c4cc(c(cc4)OC)OC)OC)cc3)O)ccc1c(cc(=O)o2)C
• Canonical SMILES: COC(c1ccc2c(c1O)ccc1c2oc(=O)cc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H22O6/c1-13-11-21(25)30-24-15(13)6-7-16-17(24)8-9-18(22(16)26)23(29-4)14-5-10-19(27-2)20(12-14)28-3/h5-12,23,26H,1-4H3
• InChIKey: BEASPGXVZCQOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethoxyphenyl)(methoxy)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one
• IUPAC传统名: 8-[(3,4-dimethoxyphenyl)(methoxy)methyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one

登记号

• PubChem SID: 164276306
• PubChem CID: 17572209

理论计算性质

• Acid pKa: 8.558025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1129627
• LogD (pH = 7.4): 4.0843635
• Log P: 4.11334
• 摩尔折射率: 113.038 cm^3
• 极化性: 44.642326 Å^3
• 极化表面积: 74.22 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: Rare Derivatives of Natural Compounds