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

• ChemBase ID: 227640
• Molecular Formular: C17H15NO6
• Molecular Mass: 329.3041
• Monoisotopic Mass: 329.08993721
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C17H15NO6/c1-8-3-11-15(17(20)18-8)10(6-14(19)24-11)9-4-12(21-2)16-13(5-9)22-7-23-16/h3-5,10H,6-7H2,1-2H3,(H,18,20)
• InChIKey: CBIJSRALKPIMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283550
• PubChem CID: 71754764

CALCULATED PROPERTIES

• Acid pKa: 10.915348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8049229
• LogD (pH = 7.4): 0.80480695
• Log P: 0.80492437
• Molar Refractivity: 84.3627 cm^3
• Polarizability: 32.006706 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds