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

• ChemBase ID: 186597
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(cc1)O)OC
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H20O5/c1-5-24-18-10-14(13-6-7-15(21)17(9-13)23-4)8-16(22)19-11(2)25-12(3)20(18)19/h6-10,21H,5H2,1-4H3
• InChIKey: NBLLKRJJLIALHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242507
• PubChem CID: 713946

CALCULATED PROPERTIES

• Acid pKa: 9.380796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.754357
• LogD (pH = 7.4): 2.7499285
• Log P: 2.7544138
• Molar Refractivity: 98.1636 cm^3
• Polarizability: 36.013046 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds