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

• ChemBase ID: 225252
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1CC(=O)NC2=C1C(=O)OC2(C)C)OC
• InChI: InChI=1S/C18H21NO6/c1-18(2)16-15(17(21)25-18)10(7-14(20)19-16)9-6-12(23-4)13(24-5)8-11(9)22-3/h6,8,10H,7H2,1-5H3,(H,19,20)
• InChIKey: YPKPSRMMDYTQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281162
• PubChem CID: 56723790

CALCULATED PROPERTIES

• Acid pKa: 12.503671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8801871
• LogD (pH = 7.4): 0.8801841
• Log P: 0.8801871
• Molar Refractivity: 89.912 cm^3
• Polarizability: 34.797985 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds