methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate

• ChemBase ID: 226951
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: c1(c(=O)[nH]c(cc1O)C)C(c1cc(c(c(c1)OC)O)O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1c(O)cc([nH]c1=O)C)c1cc(O)c(c(c1)OC)O
• InChI: InChI=1S/C17H19NO7/c1-8-4-11(19)15(17(23)18-8)10(7-14(21)25-3)9-5-12(20)16(22)13(6-9)24-2/h4-6,10,20,22H,7H2,1-3H3,(H2,18,19,23)
• InChIKey: RQHNNIIXNBIZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate

Database IDs

• PubChem SID: 164282861
• PubChem CID: 71754095

CALCULATED PROPERTIES

• Acid pKa: 8.411993
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5857513
• LogD (pH = 7.4): 0.5457323
• Log P: 0.5862823
• Molar Refractivity: 90.8189 cm^3
• Polarizability: 33.964798 Å^3
• Polar Surface Area: 125.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds