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

• ChemBase ID: 188114
• Molecular Formular: C22H22O8
• Molecular Mass: 414.40528
• Monoisotopic Mass: 414.13146766
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)OC(=O)CC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)CC)cc(c(c2)OC)CC
• InChI: InChI=1S/C22H22O8/c1-5-12-10-13-17(11-16(12)26-4)29-22(25)19(20(13)30-18(23)6-2)14-8-9-15(28-14)21(24)27-7-3/h8-11H,5-7H2,1-4H3
• InChIKey: RZCCEEIBFQEWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244024
• PubChem CID: 1774148

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.450114
• LogD (pH = 7.4): 3.450114
• Log P: 3.450114
• Molar Refractivity: 106.8191 cm^3
• Polarizability: 40.992313 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds