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

• ChemBase ID: 175408
• Molecular Formular: C11H13NO7
• Molecular Mass: 271.22342
• Monoisotopic Mass: 271.06920176
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](OC1)Oc1ccccc1[N+](=O)[O-])O)O)O
• Canonical SMILES: O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO7/c13-7-5-18-11(10(15)9(7)14)19-8-4-2-1-3-6(8)12(16)17/h1-4,7,9-11,13-15H,5H2/t7-,9+,10-,11+/m1/s1
• InChIKey: YPQCLGUTGDQYNI-DQDDRIPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2-(2-nitrophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R)-2-(2-nitrophenoxy)oxane-3,4,5-triol
• Synonyms: o-Nitrophenyl β-D-Xylopyranoside; 2'-Nitrophenyl-β-D-xylopyranoside

Database IDs

• CAS Number: 10238-27-4
• PubChem SID: 164231318
• PubChem CID: 82481

CALCULATED PROPERTIES

• Acid pKa: 12.234906
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.028068548
• LogD (pH = 7.4): -0.028074812
• Log P: -0.028068468
• Molar Refractivity: 61.5455 cm^3
• Polarizability: 24.142715 Å^3
• Polar Surface Area: 124.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 168-170°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store in Freezer