methyl 3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylate

• ChemBase ID: 198750
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(=O)OC(C(=O)OC)(Cc2c1cccc2)C
• Canonical SMILES: COC(=O)C1(C)OC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C12H12O4/c1-12(11(14)15-2)7-8-5-3-4-6-9(8)10(13)16-12/h3-6H,7H2,1-2H3
• InChIKey: WAFWIJMZCNUWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylate
• IUPAC Traditional name: methyl 3-methyl-1-oxo-4H-2-benzopyran-3-carboxylate

Database IDs

• PubChem SID: 164254660
• PubChem CID: 2956905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0852108
• LogD (pH = 7.4): 2.0852108
• Log P: 2.0852108
• Molar Refractivity: 56.7052 cm^3
• Polarizability: 22.179295 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds