methyl 5-[({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 187593
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1oc(C(=O)OC)cc1)cc3)CCC2
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H16O6/c1-22-19(21)16-8-6-12(24-16)10-23-11-5-7-14-13-3-2-4-15(13)18(20)25-17(14)9-11/h5-9H,2-4,10H2,1H3
• InChIKey: FHVLMVQBOUEZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164243503
• PubChem CID: 2055778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.009674
• LogD (pH = 7.4): 3.009674
• Log P: 3.009674
• Molar Refractivity: 88.356 cm^3
• Polarizability: 33.94748 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