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

• ChemBase ID: 189638
• Molecular Formular: C17H12O6
• Molecular Mass: 312.27358
• Monoisotopic Mass: 312.0633881
• SMILES: c12c(c(OC(=O)c3occc3)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C(=O)C)c(cc2)OC(=O)c1ccco1
• InChI: InChI=1S/C17H12O6/c1-9-8-14(19)23-16-11(9)5-6-12(15(16)10(2)18)22-17(20)13-4-3-7-21-13/h3-8H,1-2H3
• InChIKey: WDPZMZYVQGRDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 8-acetyl-4-methyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164245548
• PubChem CID: 720572

CALCULATED PROPERTIES

• Acid pKa: 14.754243
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.362084
• LogD (pH = 7.4): 2.3620837
• Log P: 2.362084
• Molar Refractivity: 80.4272 cm^3
• Polarizability: 30.374063 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds