4-oxo-3-[(1E)-3-oxoprop-1-en-1-yl]-4H-chromen-6-yl acetate

• ChemBase ID: 182984
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: c12c(=O)c(coc1ccc(c2)OC(=O)C)/C=C/C=O
• Canonical SMILES: O=C/C=C/c1coc2c(c1=O)cc(cc2)OC(=O)C
• InChI: InChI=1S/C14H10O5/c1-9(16)19-11-4-5-13-12(7-11)14(17)10(8-18-13)3-2-6-15/h2-8H,1H3/b3-2+
• InChIKey: WTNDKYAFQKVLSO-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-[(1E)-3-oxoprop-1-en-1-yl]-4H-chromen-6-yl acetate
• IUPAC Traditional name: 4-oxo-3-[(1E)-3-oxoprop-1-en-1-yl]chromen-6-yl acetate

Database IDs

• PubChem SID: 164238894
• PubChem CID: 1712870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0803949
• LogD (pH = 7.4): 1.0803949
• Log P: 1.0803949
• Molar Refractivity: 67.8129 cm^3
• Polarizability: 25.435682 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds