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

• ChemBase ID: 192545
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(cc1)O)O
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(c(c1)O)O
• InChI: InChI=1S/C18H16O5/c1-9-17-15(21)7-12(11-4-5-13(19)14(20)6-11)8-16(22-3)18(17)10(2)23-9/h4-8,19-20H,1-3H3
• InChIKey: UAQFDYHJIVFMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248455
• PubChem CID: 715485

CALCULATED PROPERTIES

• Acid pKa: 8.891345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2515366
• LogD (pH = 7.4): 2.2380161
• Log P: 2.2517118
• Molar Refractivity: 88.9327 cm^3
• Polarizability: 32.26815 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds