6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 2-methylbenzoate

• ChemBase ID: 200521
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1c(C)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccccc1C)c(oc2C)C
• InChI: InChI=1S/C26H22O5/c1-15-7-5-6-8-21(15)26(28)31-23-14-19(18-9-11-20(29-4)12-10-18)13-22(27)24-16(2)30-17(3)25(23)24/h5-14H,1-4H3
• InChIKey: AEHCZCUOOZEWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 2-methylbenzoate
• IUPAC Traditional name: 6-(4-methoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl 2-methylbenzoate

Database IDs

• PubChem SID: 164256431
• PubChem CID: 1758093

CALCULATED PROPERTIES

• Acid pKa: 15.479165
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.066766
• LogD (pH = 7.4): 5.066766
• Log P: 5.066766
• Molar Refractivity: 121.5461 cm^3
• Polarizability: 44.96001 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds