ethyl 5-[7-(acetyloxy)-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl]furan-2-carboxylate

• ChemBase ID: 181856
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1ccc(o1)C(=O)OCC)C
• InChI: InChI=1S/C22H22O7/c1-5-7-14-10-15-19(11-18(14)28-13(4)23)27-12(3)20(21(15)24)16-8-9-17(29-16)22(25)26-6-2/h8-11H,5-7H2,1-4H3
• InChIKey: LUEZIAUUCMVXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[7-(acetyloxy)-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[7-(acetyloxy)-2-methyl-4-oxo-6-propylchromen-3-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164237766
• PubChem CID: 984146

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8899934
• LogD (pH = 7.4): 3.8899934
• Log P: 3.8899934
• Molar Refractivity: 105.9772 cm^3
• Polarizability: 40.182133 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds