(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 201702
• 分子式: C23H24O6
• 平均质量: 396.43306
• 单一同位素质量: 396.15728849
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC=C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H24O6/c1-14(2)8-9-28-16-6-7-17-18(13-16)29-19(22(17)24)10-15-11-20(25-3)23(27-5)21(12-15)26-4/h6-8,10-13H,9H2,1-5H3/b19-10-
• InChIKey: MNDDRLXFXYXIRC-GRSHGNNSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164257612
• PubChem CID: 1761424

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9328353
• LogD (pH = 7.4): 3.9328353
• Log P: 3.9328353
• 摩尔折射率: 112.0173 cm^3
• 极化性: 42.47089 Å^3
• 极化表面积: 63.22 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