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

• ChemBase ID: 216618
• Molecular Formular: C25H20O4S
• Molecular Mass: 416.4889
• Monoisotopic Mass: 416.10823012
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccccc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccccc1)c(oc2C)C
• InChI: InChI=1S/C25H20O4S/c1-15-23-21(26)13-19(17-9-11-20(30-3)12-10-17)14-22(24(23)16(2)28-15)29-25(27)18-7-5-4-6-8-18/h4-14H,1-3H3
• InChIKey: LEMZFEXWOBGGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272528
• PubChem CID: 8016225

CALCULATED PROPERTIES

• Acid pKa: 15.296785
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.339233
• LogD (pH = 7.4): 5.339233
• Log P: 5.339233
• Molar Refractivity: 122.8006 cm^3
• Polarizability: 45.562584 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds