methyl 2-amino-4-(2,5-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate

• ChemBase ID: 216625
• Molecular Formular: C19H19NO8
• Molecular Mass: 389.35606
• Monoisotopic Mass: 389.11106657
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1c(ccc(c1)OC)OC)oc(cc2=O)CO
• Canonical SMILES: COc1ccc(c(c1)C1C(=C(N)Oc2c1oc(CO)cc2=O)C(=O)OC)OC
• InChI: InChI=1S/C19H19NO8/c1-24-9-4-5-13(25-2)11(6-9)14-15(19(23)26-3)18(20)28-16-12(22)7-10(8-21)27-17(14)16/h4-7,14,21H,8,20H2,1-3H3
• InChIKey: NBIZFPHROBYCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2,5-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2,5-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

Database IDs

• PubChem SID: 164272535
• PubChem CID: 16406890

CALCULATED PROPERTIES

• Acid pKa: 14.347335
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.51367474
• LogD (pH = 7.4): 0.5139986
• Log P: 0.5140028
• Molar Refractivity: 109.9188 cm^3
• Polarizability: 37.54509 Å^3
• Polar Surface Area: 126.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds