(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 210788
• 分子式: C27H22O9
• 平均质量: 490.45818
• 单一同位素质量: 490.12638228
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C27H22O9/c1-14-18(36-27(29)16-11-22(30-2)26(32-4)23(12-16)31-3)8-6-17-24(28)21(35-25(14)17)10-15-5-7-19-20(9-15)34-13-33-19/h5-12H,13H2,1-4H3/b21-10-
• InChIKey: FIIHUXSLLCUURT-FBHDLOMBSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164266698
• PubChem CID: 1794135

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.527351
• LogD (pH = 7.4): 4.527351
• Log P: 4.527351
• 摩尔折射率: 129.0469 cm^3
• 极化性: 49.2687 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 7
• 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