2-phenyl-1,3-dioxane-4,6-dione

• ChemBase ID: 120548
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: C1(OC(=O)CC(=O)O1)c1ccccc1
• Canonical SMILES: O=C1OC(OC(=O)C1)c1ccccc1
• InChI: InChI=1S/C10H8O4/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-5,10H,6H2
• InChIKey: ISDGWTZFJKFKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2-phenyl-1,3-dioxane-4,6-dione
• Synonyms: 2-phenyl-1,3-dioxane-4,6-dione

Database IDs

• PubChem SID: 162214901
• PubChem CID: 933829

CALCULATED PROPERTIES

• Acid pKa: 11.247863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8394963
• LogD (pH = 7.4): 1.8394355
• Log P: 1.8394971
• Molar Refractivity: 45.9072 cm^3
• Polarizability: 18.541096 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true