(2Z)-6-methoxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 210652
• 分子式: C20H20O6
• 平均质量: 356.3692
• 单一同位素质量: 356.12598836
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC)cc(c1OC)OC
• InChI: InChI=1S/C20H20O6/c1-11-14(22-2)7-6-13-18(21)15(26-19(11)13)8-12-9-16(23-3)20(25-5)17(10-12)24-4/h6-10H,1-5H3/b15-8-
• InChIKey: IRDZCICZLQGGOK-NVNXTCNLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-methoxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-methoxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164266562
• PubChem CID: 1793718

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0850105
• LogD (pH = 7.4): 3.0850105
• Log P: 3.0850105
• 摩尔折射率: 97.9403 cm^3
• 极化性: 37.127064 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5
• 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