1,4-dioxane-2,3,5,6-tetrone

• ChemBase ID: 127119
• Molecular Formular: C4O6
• Molecular Mass: 144.0392
• Monoisotopic Mass: 143.96948772
• SMILES: O=C1OC(=O)C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)C(=O)OC1=O
• InChI: InChI=1S/C4O6/c5-1-2(6)10-4(8)3(7)9-1
• InChIKey: WBHICAWASPYOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxane-2,3,5,6-tetrone
• IUPAC Traditional name: dioxane tetraketone
• Synonyms: Dioxane tetraketone

Database IDs

• CAS Number: 213967-57-8
• PubChem SID: 162221442
• PubChem CID: 10534779
• Wikipedia Title: Dioxane_tetraketone

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6741742
• LogD (pH = 7.4): 0.6741742
• Log P: 0.6741742
• Molar Refractivity: 22.4664 cm^3
• Polarizability: 9.615574 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true