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

• ChemBase ID: 186586
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C18H16O6/c1-10-6-17(19)24-15-8-13(4-5-14(10)15)22-9-12-7-16(18(20)21-3)23-11(12)2/h4-8H,9H2,1-3H3
• InChIKey: GHTSNNCPLCZEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242496
• PubChem CID: 751237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.912841
• LogD (pH = 7.4): 2.912841
• Log P: 2.912841
• Molar Refractivity: 86.4723 cm^3
• Polarizability: 32.758106 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds