methyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase编号: 209238
• 分子式: C22H22O8
• 平均质量: 414.40528
• 单一同位素质量: 414.13146766
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1C)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C22H22O8/c1-12-15(29-11-19(23)27-4)7-6-14-20(24)16(30-21(12)14)8-13-9-17(25-2)22(28-5)18(10-13)26-3/h6-10H,11H2,1-5H3/b16-8-
• InChIKey: TUHXDABNGVTCQV-PXNMLYILSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265148
• PubChem CID: 1785985

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.708888
• LogD (pH = 7.4): 2.708888
• Log P: 2.708888
• 摩尔折射率: 108.794 cm^3
• 极化性: 41.62341 Å^3
• 极化表面积: 89.52 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