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

• ChemBase ID: 186652
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)CCC)C)C(=O)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1cc(oc1C)C(=O)OC
• InChI: InChI=1S/C20H20O6/c1-4-5-13-9-19(21)26-17-10-15(6-7-16(13)17)24-11-14-8-18(20(22)23-3)25-12(14)2/h6-10H,4-5,11H2,1-3H3
• InChIKey: SMUWQLGGKCERRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242562
• PubChem CID: 1311636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8019783
• LogD (pH = 7.4): 3.8019783
• Log P: 3.8019783
• Molar Refractivity: 95.6743 cm^3
• Polarizability: 36.423576 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds