(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase编号: 200622
• 分子式: C26H20O9
• 平均质量: 476.4316
• 单一同位素质量: 476.11073222
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccc3c(c2)OCO3)cc(c1OC)OC
• InChI: InChI=1S/C26H20O9/c1-29-22-9-14(10-23(30-2)25(22)31-3)8-21-24(27)17-6-5-16(12-19(17)35-21)34-26(28)15-4-7-18-20(11-15)33-13-32-18/h4-12H,13H2,1-3H3/b21-8-
• InChIKey: BAVBCLFKILOYNV-WNFQYIGGSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

登记号

• PubChem SID: 164256532
• PubChem CID: 1758378

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.0139294
• LogD (pH = 7.4): 4.0139294
• Log P: 4.0139294
• 摩尔折射率: 124.0057 cm^3
• 极化性: 47.50798 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