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

• ChemBase编号: 216251
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)c(C)cc(c2)O
• InChI: InChI=1S/C19H18O6/c1-10-7-12(20)9-14-16(10)17(21)15(25-14)8-11-5-6-13(22-2)19(24-4)18(11)23-3/h5-9,20H,1-4H3/b15-8-
• InChIKey: UOZJLOKDDFHIDR-NVNXTCNLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272161
• PubChem CID: 8015954

理论计算性质

• Acid pKa: 7.776325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.93684
• LogD (pH = 7.4): 2.7879698
• Log P: 2.9391165
• 摩尔折射率: 93.458 cm^3
• 极化性: 35.221573 Å^3
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 4
• 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