[(2Z)-6-(acetyloxy)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-5-yl]methyl acetate

• ChemBase编号: 222753
• 分子式: C23H22O8
• 平均质量: 426.41598
• 单一同位素质量: 426.13146766
• SMILES: c12c(C(=O)/C(=C/c3cc(c(cc3)OC)OC)/O1)cc(c(c2C)OC(=O)C)COC(=O)C
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)cc(c(c2C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C23H22O8/c1-12-22(30-14(3)25)16(11-29-13(2)24)10-17-21(26)20(31-23(12)17)9-15-6-7-18(27-4)19(8-15)28-5/h6-10H,11H2,1-5H3/b20-9-
• InChIKey: ZATDIPMJEBXCFW-UKWGHVSLSA-N

名称和登记号

名称

• IUPAC标准名: [(2Z)-6-(acetyloxy)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-5-yl]methyl acetate
• IUPAC传统名: [(2Z)-6-(acetyloxy)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-5-yl]methyl acetate

登记号

• PubChem SID: 164278663
• PubChem CID: 24280370

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6813898
• LogD (pH = 7.4): 2.6813898
• Log P: 2.6813898
• 摩尔折射率: 112.1137 cm^3
• 极化性: 42.84725 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 8
• 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