3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

• ChemBase ID: 82193
• Molecular Formular: C6H4O4
• Molecular Mass: 140.09356
• Monoisotopic Mass: 140.01095861
• SMILES: O1C2C1C(=O)C=C(C2=O)O
• Canonical SMILES: OC1=CC(=O)C2C(C1=O)O2
• InChI: InChI=1S/C6H4O4/c7-2-1-3(8)5-6(10-5)4(2)9/h1,5-7H
• InChIKey: HWTYHISMBRULSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
• IUPAC Traditional name: 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
• Synonyms: 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

Database IDs

• MDL Number: MFCD01570288
• PubChem SID: 162069312
• PubChem CID: 2778217

CALCULATED PROPERTIES

• Acid pKa: 6.983997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13474199
• LogD (pH = 7.4): -0.67743814
• Log P: -0.120725855
• Molar Refractivity: 31.0925 cm^3
• Polarizability: 11.72571 Å^3
• Polar Surface Area: 66.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true