(2S,3R,4S,5S)-2-(4-nitrophenoxy)oxane-3,4,5-triol

• ChemBase ID: 52921
• Molecular Formular: C11H13NO7
• Molecular Mass: 271.22342
• Monoisotopic Mass: 271.06920176
• SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)Oc1ccc(cc1)[N+](=O)[O-])O)O)O
• Canonical SMILES: O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11-/m0/s1
• InChIKey: MLJYKRYCCUGBBV-MMWGEVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S)-2-(4-nitrophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S)-2-(4-nitrophenoxy)oxane-3,4,5-triol
• Synonyms: (2S,3R,4S,5S)-2-(4-Nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol

Database IDs

• CAS Number: 1223-07-0
• MDL Number: MFCD00151486
• PubChem SID: 162057684
• PubChem CID: 644162

CALCULATED PROPERTIES

• Acid pKa: 12.235022
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.028068548
• LogD (pH = 7.4): -0.02807481
• Log P: -0.028068468
• Molar Refractivity: 61.5455 cm^3
• Polarizability: 24.139444 Å^3
• Polar Surface Area: 124.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%