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

• ChemBase ID: 187577
• Molecular Formular: C20H20O3S
• Molecular Mass: 340.436
• Monoisotopic Mass: 340.1133155
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1ccc(SC)cc1
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C20H20O3S/c1-5-22-18-11-15(14-6-8-16(24-4)9-7-14)10-17(21)19-12(2)23-13(3)20(18)19/h6-11H,5H2,1-4H3
• InChIKey: FQAULSUKFDHMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243487
• PubChem CID: 715467

CALCULATED PROPERTIES

• Acid pKa: 15.393837
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8438675
• LogD (pH = 7.4): 3.8438675
• Log P: 3.8438675
• Molar Refractivity: 102.4784 cm^3
• Polarizability: 37.766514 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds