6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 4-methylbenzoate

• ChemBase ID: 201185
• Molecular Formular: C27H24O5
• Molecular Mass: 428.47646
• Monoisotopic Mass: 428.16237387
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccc(cc1)C)c(oc2C)C
• InChI: InChI=1S/C27H24O5/c1-5-30-22-12-10-19(11-13-22)21-14-23(28)25-17(3)31-18(4)26(25)24(15-21)32-27(29)20-8-6-16(2)7-9-20/h6-15H,5H2,1-4H3
• InChIKey: BTEZTFVSIIFQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257095
• PubChem CID: 1759242

CALCULATED PROPERTIES

• Acid pKa: 15.476102
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.423574
• LogD (pH = 7.4): 5.423574
• Log P: 5.423574
• Molar Refractivity: 126.2947 cm^3
• Polarizability: 46.80048 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