(acetyloxy)[2-(acetyloxy)-5-nitro-2,5-dihydrofuran-2-yl]methyl acetate

• ChemBase ID: 167676
• Molecular Formular: C11H13NO9
• Molecular Mass: 303.22222
• Monoisotopic Mass: 303.059031
• SMILES: C1(C=CC(O1)(C(OC(=O)C)OC(=O)C)OC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)OC1(C=CC(O1)[N+](=O)[O-])C(OC(=O)C)OC(=O)C
• InChI: InChI=1S/C11H13NO9/c1-6(13)18-10(19-7(2)14)11(20-8(3)15)5-4-9(21-11)12(16)17/h4-5,9-10H,1-3H3
• InChIKey: OQQARHHKPBGAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)[2-(acetyloxy)-5-nitro-2,5-dihydrofuran-2-yl]methyl acetate
• IUPAC Traditional name: (acetyloxy)[2-(acetyloxy)-5-nitro-5H-furan-2-yl]methyl acetate
• Synonyms: 1-[2-(acetyloxy)-2,5-dihydro-5-nitro-2-furanyl]-1,1-diacetate Methanediol; 2,5-Dihydro-2-hydroxy-5-nitro-2-furanmethanediol Triacetate

Database IDs

• CAS Number: 5904-70-1
• PubChem SID: 162261809
• PubChem CID: 144739

CALCULATED PROPERTIES

• Acid pKa: 9.68641
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.793233
• LogD (pH = 7.4): 0.79102194
• Log P: 0.79326123
• Molar Refractivity: 62.6325 cm^3
• Polarizability: 25.366474 Å^3
• Polar Surface Area: 133.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator