methyl 3,6-dimethyl-2-(pyridin-3-yl)-2H-pyran-5-carboxylate

• ChemBase ID: 201228
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: C1(=C(OC(C(=C1)C)c1cnccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)OC(C(=C1)C)c1cccnc1
• InChI: InChI=1S/C14H15NO3/c1-9-7-12(14(16)17-3)10(2)18-13(9)11-5-4-6-15-8-11/h4-8,13H,1-3H3
• InChIKey: GWYGBBBOUWJXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dimethyl-2-(pyridin-3-yl)-2H-pyran-5-carboxylate
• IUPAC Traditional name: methyl 2,5-dimethyl-6-(pyridin-3-yl)-6H-pyran-3-carboxylate

Database IDs

• PubChem SID: 164257138
• PubChem CID: 42648587

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4242772
• LogD (pH = 7.4): 1.4767082
• Log P: 1.4774301
• Molar Refractivity: 69.2055 cm^3
• Polarizability: 26.244274 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Ring/Chain Tautomers
• Classification: Rare Derivatives of Natural Compounds