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

• ChemBase ID: 208801
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c12c(C(C(=C(O1)N)C(=O)OCC)c1ccccc1)oc(cc2=O)CO
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccccc1)oc(cc2=O)CO
• InChI: InChI=1S/C18H17NO6/c1-2-23-18(22)14-13(10-6-4-3-5-7-10)16-15(25-17(14)19)12(21)8-11(9-20)24-16/h3-8,13,20H,2,9,19H2,1H3
• InChIKey: SQUITTLUNZPGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264711
• PubChem CID: 3156535

CALCULATED PROPERTIES

• Acid pKa: 14.347339
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1858252
• LogD (pH = 7.4): 1.1861491
• Log P: 1.1861533
• Molar Refractivity: 101.741 cm^3
• Polarizability: 34.278873 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds