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

• ChemBase ID: 185916
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C20H20O4/c1-4-9-23-16-7-5-14(6-8-16)15-10-17(21)19-12(2)24-13(3)20(19)18(22)11-15/h5-8,10-11,21H,4,9H2,1-3H3
• InChIKey: VPSAALLOESLLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241826
• PubChem CID: 1798009

CALCULATED PROPERTIES

• Acid pKa: 7.764092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4653199
• LogD (pH = 7.4): 3.311881
• Log P: 3.467674
• Molar Refractivity: 95.9555 cm^3
• Polarizability: 35.32522 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds