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

• ChemBase ID: 186665
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4,5-dimethoxybenzaldehyde

Database IDs

• PubChem SID: 164242575
• PubChem CID: 933112

CALCULATED PROPERTIES

• Acid pKa: 7.3403463
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2627192
• LogD (pH = 7.4): 1.940962
• Log P: 2.2688968
• Molar Refractivity: 85.7327 cm^3
• Polarizability: 33.2333 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds