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

• ChemBase ID: 225166
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C18H21NO6/c1-18(2)16-13(17(21)25-18)10(8-12(20)19-16)9-6-7-11(22-3)15(24-5)14(9)23-4/h6-7,10H,8H2,1-5H3,(H,19,20)
• InChIKey: YJQUNMLPMGWNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281076
• PubChem CID: 56698817

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: 34.8003 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds