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

• ChemBase ID: 216178
• Molecular Formular: C26H22O5S
• Molecular Mass: 446.51488
• Monoisotopic Mass: 446.1187948
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)OC)c1ccc(SC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C26H22O5S/c1-15-24-22(27)13-19(17-7-11-21(32-4)12-8-17)14-23(25(24)16(2)30-15)31-26(28)18-5-9-20(29-3)10-6-18/h5-14H,1-4H3
• InChIKey: YNARPLCRSZXEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272088
• PubChem CID: 16406617

CALCULATED PROPERTIES

• Acid pKa: 15.296786
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1815615
• LogD (pH = 7.4): 5.1815615
• Log P: 5.1815615
• Molar Refractivity: 129.2638 cm^3
• Polarizability: 48.078632 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds