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

• ChemBase ID: 186611
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C19H18O5/c1-4-23-17-9-12(5-6-14(17)20)13-7-15(21)18-10(2)24-11(3)19(18)16(22)8-13/h5-9,20-21H,4H2,1-3H3
• InChIKey: SZSQMOWIQFKXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242521
• PubChem CID: 715520

CALCULATED PROPERTIES

• Acid pKa: 7.7300334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6390407
• LogD (pH = 7.4): 2.4749753
• Log P: 2.6415863
• Molar Refractivity: 93.4124 cm^3
• Polarizability: 34.10396 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