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

• ChemBase ID: 187472
• Molecular Formular: C18H16O3S
• Molecular Mass: 312.38284
• Monoisotopic Mass: 312.08201537
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C18H16O3S/c1-10-17-15(19)8-13(9-16(20)18(17)11(2)21-10)12-4-6-14(22-3)7-5-12/h4-9,19H,1-3H3
• InChIKey: WNRUFPUMOMWINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243382
• PubChem CID: 787589

CALCULATED PROPERTIES

• Acid pKa: 7.890104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3724697
• LogD (pH = 7.4): 3.2527108
• Log P: 3.374232
• Molar Refractivity: 92.9786 cm^3
• Polarizability: 34.00854 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds