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

• ChemBase编号: 186411
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c12C(=O)C[C@H](Oc1cc(cc2OC(=O)C)OC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)Oc1cc2O[C@@H](CC(=O)c2c(c1)OC(=O)C)c1ccccc1
• InChI: InChI=1S/C19H16O6/c1-11(20)23-14-8-17(24-12(2)21)19-15(22)10-16(25-18(19)9-14)13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3/t16-/m0/s1
• InChIKey: YZOMNXCYSIYMOX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-7-(acetyloxy)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-5-yl acetate
• IUPAC传统名: (2S)-7-(acetyloxy)-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-5-yl acetate
• 别名: NPD; Pinocembrin diacetate

登记号

• CAS号: 111441-88-4
• PubChem SID: 164242321
• PubChem CID: 6546286

理论计算性质

• Acid pKa: 13.814172
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3103259
• LogD (pH = 7.4): 2.3103259
• Log P: 2.3103259
• 摩尔折射率: 87.6119 cm^3
• 极化性: 34.33732 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds