(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209676
• 分子式: C18H16O5
• 平均质量: 312.31664
• 单一同位素质量: 312.09977361
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2C)O
• InChI: InChI=1S/C18H16O5/c1-10-13(19)6-5-12-17(20)16(23-18(10)12)9-11-4-7-14(21-2)15(8-11)22-3/h4-9,19H,1-3H3/b16-9-
• InChIKey: HOULNYCCAXFRNL-SXGWCWSVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265586
• PubChem CID: 1787262

理论计算性质

• Acid pKa: 8.094996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.095693
• LogD (pH = 7.4): 3.0175204
• Log P: 3.096788
• 摩尔折射率: 86.9948 cm^3
• 极化性: 32.685024 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 3
• 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