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

• ChemBase ID: 216607
• Molecular Formular: C18H17NO7
• Molecular Mass: 359.33008
• Monoisotopic Mass: 359.10050189
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1cc(OC)ccc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cccc(c1)OC)oc(cc2=O)CO
• InChI: InChI=1S/C18H17NO7/c1-23-10-5-3-4-9(6-10)13-14(18(22)24-2)17(19)26-15-12(21)7-11(8-20)25-16(13)15/h3-7,13,20H,8,19H2,1-2H3
• InChIKey: URQASQCDTYSTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272517
• PubChem CID: 16406881

CALCULATED PROPERTIES

• Acid pKa: 14.347339
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.67134523
• LogD (pH = 7.4): 0.67166984
• Log P: 0.6716741
• Molar Refractivity: 103.4556 cm^3
• Polarizability: 34.995426 Å^3
• Polar Surface Area: 117.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds