3-[4-(acetyloxy)phenyl]-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 165352
• 分子式: C19H14O6
• 平均质量: 338.31086
• 单一同位素质量: 338.07903817
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C19H14O6/c1-11(20)24-14-5-3-13(4-6-14)17-10-23-18-9-15(25-12(2)21)7-8-16(18)19(17)22/h3-10H,1-2H3
• InChIKey: OHNNFNBOPWLDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(acetyloxy)phenyl]-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 3-[4-(acetyloxy)phenyl]-4-oxochromen-7-yl acetate
• 别名: 7-(Acetyloxy)-3-[4-(acetyloxy)phenyl]-4H-1-benzopyran-4-one; 4',7-Dihydroxy-isoflavone Diacetate; 4',7-Diacetyl-O-isoflavone; 7,4'-Diacetoxyisoflavone; Daidzein Diacetate

登记号

• CAS号: 3682-01-7
• PubChem SID: 162259485
• PubChem CID: 10359753

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5520904
• LogD (pH = 7.4): 2.5520904
• Log P: 2.5520904
• 摩尔折射率: 88.005 cm^3
• 极化性: 34.151398 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

• 溶解度: Dimethyl sulfoxide; Hot Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D103495

Protected Daidzein (D103500).