methyl 2-amino-7-methyl-5-oxo-4-phenyl-4H,5H-pyrano[3,2-c]pyran-3-carboxylate

• ChemBase ID: 191289
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c12c(OC(=C(C2c2ccccc2)C(=O)OC)N)cc(oc1=O)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccccc1)c(=O)oc(c2)C
• InChI: InChI=1S/C17H15NO5/c1-9-8-11-13(17(20)22-9)12(10-6-4-3-5-7-10)14(15(18)23-11)16(19)21-2/h3-8,12H,18H2,1-2H3
• InChIKey: QMCHKXPSHHWGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-7-methyl-5-oxo-4-phenyl-4H,5H-pyrano[3,2-c]pyran-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-7-methyl-5-oxo-4-phenyl-4H-pyrano[3,2-c]pyran-3-carboxylate

Database IDs

• PubChem SID: 164247199
• PubChem CID: 2754043

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9152604
• LogD (pH = 7.4): 1.916464
• Log P: 1.9164793
• Molar Refractivity: 94.2256 cm^3
• Polarizability: 31.791674 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds