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

• ChemBase ID: 198478
• Molecular Formular: C23H18O5S
• Molecular Mass: 406.45102
• Monoisotopic Mass: 406.08749468
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1sccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1cccs1)c(oc2C)C
• InChI: InChI=1S/C23H18O5S/c1-13-21-18(24)11-16(15-6-8-17(26-3)9-7-15)12-19(22(21)14(2)27-13)28-23(25)20-5-4-10-29-20/h4-12H,1-3H3
• InChIKey: CXEOFNCQXLWFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254388
• PubChem CID: 1285734

CALCULATED PROPERTIES

• Acid pKa: 15.478206
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4662256
• LogD (pH = 7.4): 4.4662256
• Log P: 4.4662256
• Molar Refractivity: 113.3948 cm^3
• Polarizability: 41.889496 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds