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

• ChemBase ID: 183689
• Molecular Formular: C22H22O8
• Molecular Mass: 414.40528
• Monoisotopic Mass: 414.13146766
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CCC)OC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)C)cc(c(c2)OC)CCC
• InChI: InChI=1S/C22H22O8/c1-5-7-13-10-14-18(11-17(13)26-4)30-22(25)19(20(14)28-12(3)23)15-8-9-16(29-15)21(24)27-6-2/h8-11H,5-7H2,1-4H3
• InChIKey: BOZFPLSTZJJENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239599
• PubChem CID: 984151

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1941469
• LogD (pH = 7.4): 3.1941469
• Log P: 3.1941469
• Molar Refractivity: 106.7932 cm^3
• Polarizability: 40.992165 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds