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

• ChemBase ID: 187243
• Molecular Formular: C19H18O3S
• Molecular Mass: 326.40942
• Monoisotopic Mass: 326.09766544
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C19H18O3S/c1-11-18-16(20)9-14(13-5-7-15(23-4)8-6-13)10-17(21-3)19(18)12(2)22-11/h5-10H,1-4H3
• InChIKey: JWVOOUUXARMUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243153
• PubChem CID: 933329

CALCULATED PROPERTIES

• Acid pKa: 15.396783
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4870596
• LogD (pH = 7.4): 3.4870596
• Log P: 3.4870596
• Molar Refractivity: 97.7298 cm^3
• Polarizability: 35.92371 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds