2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3,4-trihydroxyphenyl)ethan-1-one

• ChemBase编号: 184622
• 分子式: C17H16O6
• 平均质量: 316.30534
• 单一同位素质量: 316.09468823
• SMILES: c1(c(c(c(cc1)O)O)O)C(=O)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1ccc(c(c1O)O)O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H16O6/c18-12-4-3-11(16(20)17(12)21)13(19)8-10-2-5-14-15(9-10)23-7-1-6-22-14/h2-5,9,18,20-21H,1,6-8H2
• InChIKey: VIMZUXAZRCQPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3,4-trihydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3,4-trihydroxyphenyl)ethanone

登记号

• PubChem SID: 164240532
• PubChem CID: 765920

理论计算性质

• Acid pKa: 7.9721966
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.676179
• LogD (pH = 7.4): 2.5754364
• Log P: 2.6776295
• 摩尔折射率: 82.9482 cm^3
• 极化性: 31.671812 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds