(2E)-1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one

• ChemBase编号: 162292
• 分子式: C27H36O10
• 平均质量: 520.56874
• 单一同位素质量: 520.23084735
• SMILES: c1c(cc(c(c1O)C(=O)/C=C/c1cc(c(cc1)OCOCC)OCOCC)OCOCC)OCOCC
• Canonical SMILES: CCOCOc1cc(O)c(c(c1)OCOCC)C(=O)/C=C/c1ccc(c(c1)OCOCC)OCOCC
• InChI: InChI=1S/C27H36O10/c1-5-30-16-34-21-14-23(29)27(26(15-21)37-19-33-8-4)22(28)11-9-20-10-12-24(35-17-31-6-2)25(13-20)36-18-32-7-3/h9-15,29H,5-8,16-19H2,1-4H3/b11-9+
• InChIKey: LEAKBASVFDDUNJ-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
• IUPAC传统名: (2E)-1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
• 别名: 1-[2,4-Bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]-2-propen-1-one; 3-[3,4-Bis(ethoxymethoxy)phenyl]-1-[2-hydroxy-4,6-bis(ethoxymethoxy)phenyl]-2-propen-1-one

登记号

• CAS号: 1076199-11-5
• PubChem SID: 162256427
• PubChem CID: 29974243

理论计算性质

• Acid pKa: 8.105328
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 5.284741
• LogD (pH = 7.4): 5.2083645
• Log P: 5.2858086
• 摩尔折射率: 137.1171 cm^3
• 极化性: 53.572113 Å^3
• 极化表面积: 111.14 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Orange Solid

详细说明

Toronto Research Chemicals - B433690

An intermediate for the preparation of (+/-)-Taxifolin.