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

• ChemBase ID: 187263
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(cc1)O
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C18H16O4/c1-10-17-15(20)8-13(12-4-6-14(19)7-5-12)9-16(21-3)18(17)11(2)22-10/h4-9,19H,1-3H3
• InChIKey: NRXYHWFLPSAUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243173
• PubChem CID: 715480

CALCULATED PROPERTIES

• Acid pKa: 8.910463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5551093
• LogD (pH = 7.4): 2.5421534
• Log P: 2.555277
• Molar Refractivity: 86.9518 cm^3
• Polarizability: 31.645166 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds