methyl 2-amino-6-(hydroxymethyl)-4-(2-hydroxyphenyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate

• ChemBase ID: 216644
• Molecular Formular: C17H15NO7
• Molecular Mass: 345.3035
• Monoisotopic Mass: 345.08485183
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1c(O)cccc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccccc1O)oc(cc2=O)CO
• InChI: InChI=1S/C17H15NO7/c1-23-17(22)13-12(9-4-2-3-5-10(9)20)15-14(25-16(13)18)11(21)6-8(7-19)24-15/h2-6,12,19-20H,7,18H2,1H3
• InChIKey: VPDHDDWRBMSEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272554
• PubChem CID: 16406903

CALCULATED PROPERTIES

• Acid pKa: 9.230025
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.52537155
• LogD (pH = 7.4): 0.5194385
• Log P: 0.52578
• Molar Refractivity: 98.9733 cm^3
• Polarizability: 33.10086 Å^3
• Polar Surface Area: 128.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds