2-amino-4-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

• ChemBase ID: 208364
• Molecular Formular: C18H16N2O6
• Molecular Mass: 356.32944
• Monoisotopic Mass: 356.10083624
• SMILES: c12c(C(C(=C(O1)N)C#N)c1cc(c(cc1)OC)OC)oc(cc2=O)CO
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccc(c(c1)OC)OC)oc(cc2=O)CO
• InChI: InChI=1S/C18H16N2O6/c1-23-13-4-3-9(5-14(13)24-2)15-11(7-19)18(20)26-16-12(22)6-10(8-21)25-17(15)16/h3-6,15,21H,8,20H2,1-2H3
• InChIKey: UUYQXIGCWUSXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

Database IDs

• PubChem SID: 164264274
• PubChem CID: 4516493

CALCULATED PROPERTIES

• Acid pKa: 14.347318
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.35936427
• LogD (pH = 7.4): 0.35939056
• Log P: 0.35939094
• Molar Refractivity: 104.129 cm^3
• Polarizability: 34.742496 Å^3
• Polar Surface Area: 124.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds