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

• ChemBase ID: 216766
• Molecular Formular: C23H18O5S
• Molecular Mass: 406.45102
• Monoisotopic Mass: 406.08749468
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1occc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccco1)c(oc2C)C
• InChI: InChI=1S/C23H18O5S/c1-13-21-18(24)11-16(15-6-8-17(29-3)9-7-15)12-20(22(21)14(2)27-13)28-23(25)19-5-4-10-26-19/h4-12H,1-3H3
• InChIKey: VFWSUYAWAVIKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272676
• PubChem CID: 8016336

CALCULATED PROPERTIES

• Acid pKa: 15.2944355
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3994794
• LogD (pH = 7.4): 4.3994794
• Log P: 4.3994794
• Molar Refractivity: 115.1915 cm^3
• Polarizability: 42.445435 Å^3
• Polar Surface Area: 69.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds