methyl 4-[({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]-5-methylfuran-2-carboxylate

• ChemBase ID: 186538
• Molecular Formular: C20H17ClO6
• Molecular Mass: 388.79838
• Monoisotopic Mass: 388.07136594
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCc1cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C
• InChI: InChI=1S/C20H17ClO6/c1-10-11(6-18(26-10)20(23)24-2)9-25-17-8-16-14(7-15(17)21)12-4-3-5-13(12)19(22)27-16/h6-8H,3-5,9H2,1-2H3
• InChIKey: IKHDVHJGITZJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]-5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-[({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]-5-methylfuran-2-carboxylate

Database IDs

• PubChem SID: 164242448
• PubChem CID: 983941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8932788
• LogD (pH = 7.4): 3.8932788
• Log P: 3.8932788
• Molar Refractivity: 98.433 cm^3
• Polarizability: 37.64265 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