3,4-dimethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 191427
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)c1occc1)cc2)C)C
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C16H12O5/c1-9-10(2)15(17)21-14-8-11(5-6-12(9)14)20-16(18)13-4-3-7-19-13/h3-8H,1-2H3
• InChIKey: BYBXVBYRIIJZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164247337
• PubChem CID: 807263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1999867
• LogD (pH = 7.4): 3.1999867
• Log P: 3.1999867
• Molar Refractivity: 74.3815 cm^3
• Polarizability: 28.439566 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds