methyl 5-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylate

• ChemBase ID: 222907
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1oc(C(=O)OC)cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C20H18O8/c1-11-14-6-4-12(26-10-13-5-7-16(27-13)20(23)25-3)8-17(14)28-19(22)15(11)9-18(21)24-2/h4-8H,9-10H2,1-3H3
• InChIKey: REGWCCINNQDDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxy}methyl)furan-2-carboxylate

Database IDs

• PubChem SID: 164278817
• PubChem CID: 45490560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2990522
• LogD (pH = 7.4): 2.2990522
• Log P: 2.2990522
• Molar Refractivity: 96.5927 cm^3
• Polarizability: 37.348553 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds