ethyl 5-(7-hydroxy-2,5-dimethyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase ID: 183442
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2C)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=O)c(C)cc(c2)O
• InChI: InChI=1S/C18H16O6/c1-4-22-18(21)13-6-5-12(24-13)16-10(3)23-14-8-11(19)7-9(2)15(14)17(16)20/h5-8,19H,4H2,1-3H3
• InChIKey: OHTODRBRTLVGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(7-hydroxy-2,5-dimethyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-(7-hydroxy-2,5-dimethyl-4-oxochromen-3-yl)furan-2-carboxylate

Database IDs

• PubChem SID: 164239352
• PubChem CID: 5420863

CALCULATED PROPERTIES

• Acid pKa: 6.558472
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0538995
• LogD (pH = 7.4): 2.2102716
• Log P: 3.0900297
• Molar Refractivity: 87.6237 cm^3
• Polarizability: 32.676342 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds