3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4,5-dimethoxybenzaldehyde

• ChemBase编号: 186665
• 分子式: C17H16O6
• 平均质量: 316.30534
• 单一同位素质量: 316.09468823
• SMILES: c1(c2c(c(cc(c2)C=O)OC)OC)c(c(cc(c1)C=O)OC)O
• Canonical SMILES: O=Cc1cc(OC)c(c(c1)c1cc(C=O)cc(c1O)OC)OC
• InChI: InChI=1S/C17H16O6/c1-21-14-6-10(8-18)4-12(16(14)20)13-5-11(9-19)7-15(22-2)17(13)23-3/h4-9,20H,1-3H3
• InChIKey: DUCJLJAOODGAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4,5-dimethoxybenzaldehyde
• IUPAC传统名: 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4,5-dimethoxybenzaldehyde

登记号

• PubChem SID: 164242575
• PubChem CID: 933112

理论计算性质

• Acid pKa: 7.3403463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2627192
• LogD (pH = 7.4): 1.940962
• Log P: 2.2688968
• 摩尔折射率: 85.7327 cm^3
• 极化性: 33.2333 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds