5-(2,5-dioxooxolan-3-yl)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 286811
• Molecular Formular: C13H12O6
• Molecular Mass: 264.23078
• Monoisotopic Mass: 264.0633881
• SMILES: O=C1OC(=O)C2C(=CC(C3CC(=O)OC3=O)CC12)C
• Canonical SMILES: O=C1OC(=O)C(C1)C1C=C(C)C2C(C1)C(=O)OC2=O
• InChI: InChI=1S/C13H12O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10H,3-4H2,1H3
• InChIKey: DGQOZCNCJKEVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dioxooxolan-3-yl)-7-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 6-(2,5-dioxooxolan-3-yl)-4-methyl-3a,6,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: 6-(2,5-Dioxotetrahydrofuran-3-yl)-4-methyl-7,7a-dihydroisobenzofuran-1,3(3aH,6H)-dione

Database IDs

• CAS Number: 73003-90-4
• MDL Number: MFCD00039141
• PubChem SID: 180672342
• PubChem CID: 175380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34134382
• LogD (pH = 7.4): 0.34134382
• Log P: 0.34134382
• Molar Refractivity: 60.7295 cm^3
• Polarizability: 24.105225 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%