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

• ChemBase ID: 180723
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccc(o1)C(=O)OCC
• InChI: InChI=1S/C21H20O7/c1-4-6-13-9-14-19(10-18(13)27-12(3)22)26-11-15(20(14)23)16-7-8-17(28-16)21(24)25-5-2/h7-11H,4-6H2,1-3H3
• InChIKey: MMHBEZJFCXQZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236633
• PubChem CID: 984145

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6879208
• LogD (pH = 7.4): 3.6879208
• Log P: 3.6879208
• Molar Refractivity: 100.1581 cm^3
• Polarizability: 38.3509 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds