4-(2H-1,3-benzodioxol-5-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase ID: 227804
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H13NO5/c1-8-4-13-15(16(19)17-8)10(6-14(18)22-13)9-2-3-11-12(5-9)21-7-20-11/h2-5,10H,6-7H2,1H3,(H,17,19)
• InChIKey: RIISQZDEPRNSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

Database IDs

• PubChem SID: 164283714
• PubChem CID: 71754924

CALCULATED PROPERTIES

• Acid pKa: 10.915855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96259415
• LogD (pH = 7.4): 0.96247834
• Log P: 0.96259564
• Molar Refractivity: 77.8995 cm^3
• Polarizability: 29.457169 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds