4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 184755
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1occc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OC(=O)c1ccco1
• InChI: InChI=1S/C15H10O5/c1-9-7-14(16)20-13-8-10(4-5-11(9)13)19-15(17)12-3-2-6-18-12/h2-8H,1H3
• InChIKey: WVAYNWNBGPUATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164240665
• PubChem CID: 728528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8044362
• LogD (pH = 7.4): 2.8044362
• Log P: 2.8044362
• Molar Refractivity: 70.0244 cm^3
• Polarizability: 26.6078 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds