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

• ChemBase编号: 198679
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)O)cc(c1OC)OC
• InChI: InChI=1S/C18H16O6/c1-21-15-7-10(8-16(22-2)18(15)23-3)6-14-17(20)12-5-4-11(19)9-13(12)24-14/h4-9,19H,1-3H3/b14-6-
• InChIKey: BJFMTVYSEMXVAK-NSIKDUERSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04065088
• PubChem SID: 164254589
• PubChem CID: 907815

理论计算性质

• Acid pKa: 7.6523905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.42267
• LogD (pH = 7.4): 2.2344975
• Log P: 2.4256952
• 摩尔折射率: 88.4168 cm^3
• 极化性: 33.458855 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

理化性质

• 疏水性(logP): 3.317

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds