methyl 5-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylate

• ChemBase ID: 222865
• Molecular Formular: C21H20O8
• Molecular Mass: 400.3787
• Monoisotopic Mass: 400.1158176
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1oc(C(=O)OC)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C21H20O8/c1-11-14-6-8-16(27-10-13-5-7-17(28-13)21(24)26-4)12(2)19(14)29-20(23)15(11)9-18(22)25-3/h5-8H,9-10H2,1-4H3
• InChIKey: OTYYQZZPZOKJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)furan-2-carboxylate

Database IDs

• PubChem SID: 164278775
• PubChem CID: 45490530

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8124735
• LogD (pH = 7.4): 2.8124735
• Log P: 2.8124735
• Molar Refractivity: 101.6339 cm^3
• Polarizability: 39.104664 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