(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 306054
• 分子式: C17H16O5
• 平均质量: 300.30594
• 单一同位素质量: 300.09977361
• SMILES: c1(c(c(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)O)O)C)OC
• Canonical SMILES: COc1cc2O[C@@H](CC(=O)c2c(c1C)O)c1ccc(cc1)O
• InChI: InChI=1S/C17H16O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-6,8,14,18,20H,7H2,1-2H3/t14-/m0/s1
• InChIKey: LNRAFJFUMJDPEP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydro-1-benzopyran-4-one
• 别名: 7-O-Methylporiol

登记号

• CAS号: 206560-99-8

理论计算性质

• Acid pKa: 8.927834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4942625
• LogD (pH = 7.4): 3.4817448
• Log P: 3.4944234
• 摩尔折射率: 80.8133 cm^3
• 极化性: 30.956148 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder