propan-2-yl 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-3-yl)-4H,8H-pyrano[3,2-b]pyran-3-carboxylate

• ChemBase ID: 209131
• Molecular Formular: C18H18N2O6
• Molecular Mass: 358.34532
• Monoisotopic Mass: 358.11648631
• SMILES: C1(=C(Oc2c(C1c1cnccc1)oc(cc2=O)CO)N)C(=O)OC(C)C
• Canonical SMILES: OCc1cc(=O)c2c(o1)C(c1cccnc1)C(=C(O2)N)C(=O)OC(C)C
• InChI: InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3
• InChIKey: QZSPYIDISPEVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265041
• PubChem CID: 3981952

CALCULATED PROPERTIES

• Acid pKa: 14.347337
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.31118068
• LogD (pH = 7.4): 0.38402233
• Log P: 0.38505587
• Molar Refractivity: 104.0029 cm^3
• Polarizability: 35.249054 Å^3
• Polar Surface Area: 120.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds