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

• ChemBase编号: 216654
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2C)O
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)c(C)cc(c3)O)cc(c1OC)OC
• InChI: InChI=1S/C19H18O6/c1-10-5-12(20)9-13-17(10)18(21)14(25-13)6-11-7-15(22-2)19(24-4)16(8-11)23-3/h5-9,20H,1-4H3/b14-6-
• InChIKey: ZMWJTBGYWPWPFS-NSIKDUERSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272564
• PubChem CID: 8016247

理论计算性质

• Acid pKa: 7.7767396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9368422
• LogD (pH = 7.4): 2.7880912
• Log P: 2.9391165
• 摩尔折射率: 93.458 cm^3
• 极化性: 35.220108 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