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

• ChemBase ID: 182244
• Molecular Formular: C19H16O8
• Molecular Mass: 372.32554
• Monoisotopic Mass: 372.08451747
• SMILES: c1(c(c2c(oc1=O)cc(cc2)OC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)C)ccc(c2)OC
• InChI: InChI=1S/C19H16O8/c1-4-24-18(21)14-8-7-13(26-14)16-17(25-10(2)20)12-6-5-11(23-3)9-15(12)27-19(16)22/h5-9H,4H2,1-3H3
• InChIKey: KATOJLCVNUJCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238154
• PubChem CID: 3770827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7915882
• LogD (pH = 7.4): 1.7915882
• Log P: 1.7915882
• Molar Refractivity: 92.55 cm^3
• Polarizability: 35.583263 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds