6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl thiophene-2-carboxylate

• ChemBase ID: 200511
• Molecular Formular: C24H20O5S
• Molecular Mass: 420.4776
• Monoisotopic Mass: 420.10314474
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1sccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1cccs1)c(oc2C)C
• InChI: InChI=1S/C24H20O5S/c1-4-27-18-9-7-16(8-10-18)17-12-19(25)22-14(2)28-15(3)23(22)20(13-17)29-24(26)21-6-5-11-30-21/h5-13H,4H2,1-3H3
• InChIKey: HJKRKRCFUVJVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl thiophene-2-carboxylate
• IUPAC Traditional name: 6-(4-ethoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl thiophene-2-carboxylate

Database IDs

• PubChem SID: 164256421
• PubChem CID: 1285723

CALCULATED PROPERTIES

• Acid pKa: 15.4751215
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.823034
• LogD (pH = 7.4): 4.823034
• Log P: 4.823034
• Molar Refractivity: 118.1434 cm^3
• Polarizability: 43.726402 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds