(2S)-7-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl acetate

• ChemBase编号: 169888
• 分子式: C22H20O9
• 平均质量: 428.3888
• 单一同位素质量: 428.11073222
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1OC(=O)C)[C@@H]1CC(=O)c2c(O1)cc(cc2OC(=O)C)OC(=O)C
• InChI: InChI=1S/C22H20O9/c1-11(23)28-15-8-20(30-13(3)25)22-16(26)10-18(31-21(22)9-15)14-5-6-17(27-4)19(7-14)29-12(2)24/h5-9,18H,10H2,1-4H3/t18-/m0/s1
• InChIKey: JXQZPLOAXXMSJR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-7-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl acetate
• IUPAC传统名: (2S)-7-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-2,3-dihydro-1-benzopyran-5-yl acetate
• 别名: (S)-5,7-Bis(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-2,3-dihydro-4H-1-benzopyran-4-one; Hesperetin Triacetate; Tri-O-acetylhesperetin; Hesperetin Triacetate

登记号

• CAS号: 73489-97-1
• PubChem SID: 162264020
• PubChem CID: 69636311

理论计算性质

• Acid pKa: 13.810349
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7599157
• LogD (pH = 7.4): 1.7599155
• Log P: 1.7599157
• 摩尔折射率: 105.2075 cm^3
• 极化性: 41.377853 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colorless Solid

详细说明

Toronto Research Chemicals - H289520

Hesperidin (H281185) derivative.