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

• ChemBase编号: 201523
• 分子式: C23H24O6
• 平均质量: 396.43306
• 单一同位素质量: 396.15728849
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C23H24O6/c1-14(2)10-11-28-16-7-8-17-19(13-16)29-20(21(17)24)12-15-6-9-18(25-3)23(27-5)22(15)26-4/h6-10,12-13H,11H2,1-5H3/b20-12-
• InChIKey: YWTQUCHNPIQJPC-NDENLUEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257433
• PubChem CID: 1760244

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: 42.47238 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