8-ethoxy-1,3-dimethyl-6-(4-propoxyphenyl)-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 185669
• Molecular Formular: C22H24O4
• Molecular Mass: 352.42356
• Monoisotopic Mass: 352.16745925
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OCC)c(oc2C)C
• InChI: InChI=1S/C22H24O4/c1-5-11-25-18-9-7-16(8-10-18)17-12-19(23)21-14(3)26-15(4)22(21)20(13-17)24-6-2/h7-10,12-13H,5-6,11H2,1-4H3
• InChIKey: ONKLECMQOUWVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-1,3-dimethyl-6-(4-propoxyphenyl)-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 8-ethoxy-1,3-dimethyl-6-(4-propoxyphenyl)cyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164241579
• PubChem CID: 1797763

CALCULATED PROPERTIES

• Acid pKa: 15.572863
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9373095
• LogD (pH = 7.4): 3.9373095
• Log P: 3.9373095
• Molar Refractivity: 105.4553 cm^3
• Polarizability: 39.081135 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds