6-(5-iodofuran-2-yl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 186704
• Molecular Formular: C16H13IO4
• Molecular Mass: 396.17649
• Monoisotopic Mass: 395.9858569
• SMILES: c12c(c(oc1C)C)c(=O)cc(c1oc(cc1)I)cc2OC
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(o1)I
• InChI: InChI=1S/C16H13IO4/c1-8-15-11(18)6-10(12-4-5-14(17)21-12)7-13(19-3)16(15)9(2)20-8/h4-7H,1-3H3
• InChIKey: TVUPPTRWHCWIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-iodofuran-2-yl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 6-(5-iodofuran-2-yl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164242614
• PubChem CID: 1756768

CALCULATED PROPERTIES

• Log P: 2.6878674
• Molar Refractivity: 89.0232 cm^3
• Polarizability: 33.23804 Å^3
• Polar Surface Area: 52.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.348778
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6878674
• LogD (pH = 7.4): 2.6878672

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds