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

• ChemBase ID: 185647
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(cc1)O)O
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(c(c1)O)O
• InChI: InChI=1S/C19H18O5/c1-4-23-17-9-13(12-5-6-14(20)15(21)7-12)8-16(22)18-10(2)24-11(3)19(17)18/h5-9,20-21H,4H2,1-3H3
• InChIKey: XNTCTTULQBTOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241557
• PubChem CID: 715464

CALCULATED PROPERTIES

• Acid pKa: 8.891312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6083446
• LogD (pH = 7.4): 2.5948231
• Log P: 2.6085198
• Molar Refractivity: 93.6813 cm^3
• Polarizability: 34.10477 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds