methyl 5-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 187812
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1oc(C(=O)OC)cc1)CCC3
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H18O6/c1-11-16(24-10-12-6-8-17(25-12)20(22)23-2)9-7-14-13-4-3-5-15(13)19(21)26-18(11)14/h6-9H,3-5,10H2,1-2H3
• InChIKey: GXGHTMVEPAURLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164243722
• PubChem CID: 1312819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5230954
• LogD (pH = 7.4): 3.5230954
• Log P: 3.5230954
• Molar Refractivity: 93.3972 cm^3
• Polarizability: 35.707443 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