5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 258276
• Molecular Formular: C11H9IO5
• Molecular Mass: 348.09063
• Monoisotopic Mass: 347.94947139
• SMILES: C1(=Cc2oc(cc2)I)C(=O)OC(OC1=O)(C)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1=Cc1ccc(o1)I
• InChI: InChI=1S/C11H9IO5/c1-11(2)16-9(13)7(10(14)17-11)5-6-3-4-8(12)15-6/h3-5H,1-2H3
• InChIKey: COVGXCJCQUSUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-[(5-iodo-2-furyl)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione

Database IDs

• MDL Number: MFCD01827190
• PubChem SID: 164314186
• PubChem CID: 687628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.625896
• LogD (pH = 7.4): 3.625896
• Log P: 3.625896
• Molar Refractivity: 65.4293 cm^3
• Polarizability: 26.306694 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.202

Product Information

• Purity: 95%