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

• ChemBase ID: 210415
• Molecular Formular: C19H17NO8
• Molecular Mass: 387.34018
• Monoisotopic Mass: 387.09541651
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1ccc(C(=O)OC)cc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)C(=O)OC)oc(cc2=O)CO
• InChI: InChI=1S/C19H17NO8/c1-25-18(23)10-5-3-9(4-6-10)13-14(19(24)26-2)17(20)28-15-12(22)7-11(8-21)27-16(13)15/h3-7,13,21H,8,20H2,1-2H3
• InChIKey: FEMRNRZZFXQOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266325
• PubChem CID: 4836635

CALCULATED PROPERTIES

• Acid pKa: 14.347339
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8324934
• LogD (pH = 7.4): 0.8328181
• Log P: 0.83282226
• Molar Refractivity: 109.0177 cm^3
• Polarizability: 36.942307 Å^3
• Polar Surface Area: 134.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds