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

• ChemBase ID: 186832
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1cc(oc1C)C(=O)OC)cc3)CCC2
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C20H18O6/c1-11-12(8-18(25-11)20(22)23-2)10-24-13-6-7-15-14-4-3-5-16(14)19(21)26-17(15)9-13/h6-9H,3-5,10H2,1-2H3
• InChIKey: WBQOSXUEHHHPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242742
• PubChem CID: 1756873

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2892342
• LogD (pH = 7.4): 3.2892342
• Log P: 3.2892342
• Molar Refractivity: 93.6282 cm^3
• Polarizability: 35.70583 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds