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

• ChemBase ID: 182803
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)OC(=O)c1ccccc1)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)c1ccccc1)cc(c(c2)OC)CC
• InChI: InChI=1S/C26H22O8/c1-4-15-13-17-21(14-20(15)30-3)33-26(29)22(18-11-12-19(32-18)25(28)31-5-2)23(17)34-24(27)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3
• InChIKey: VPKMBPDUFOOLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238713
• PubChem CID: 1753970

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.803753
• LogD (pH = 7.4): 4.803753
• Log P: 4.803753
• Molar Refractivity: 122.8627 cm^3
• Polarizability: 46.83148 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