4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione

• ChemBase ID: 225163
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(c2ccc3c(c2)OCO3)C2=C(N1)C(C)(C)OC2=O
• InChI: InChI=1S/C16H15NO5/c1-16(2)14-13(15(19)22-16)9(6-12(18)17-14)8-3-4-10-11(5-8)21-7-20-10/h3-5,9H,6-7H2,1-2H3,(H,17,18)
• InChIKey: HCLQOVFPYQXQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-1H,3H,4H-furo[3,4-b]pyridine-2,5-dione

Database IDs

• PubChem SID: 164281073
• PubChem CID: 56698819

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.97643435
• LogD (pH = 7.4): 0.97643137
• Log P: 0.9764344
• Molar Refractivity: 76.2893 cm^3
• Polarizability: 29.705402 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.503878
• H Acceptors: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds