4-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase ID: 227479
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(OCC(=C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C20H21NO5/c1-11(2)10-25-15-6-5-13(8-16(15)24-4)14-9-18(22)26-17-7-12(3)21-20(23)19(14)17/h5-8,14H,1,9-10H2,2-4H3,(H,21,23)
• InChIKey: JSGMGEBENKGFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC Traditional name: 4-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

Database IDs

• PubChem SID: 164283389
• PubChem CID: 71754610

CALCULATED PROPERTIES

• Acid pKa: 10.915855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9986292
• LogD (pH = 7.4): 1.9985135
• Log P: 1.9986308
• Molar Refractivity: 98.5037 cm^3
• Polarizability: 37.267742 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds