(2S,3S,4R,5S,6R)-2-methyl-6-[(4-nitrophenyl)methoxy]oxane-3,4,5-triol

• ChemBase ID: 134188
• Molecular Formular: C13H17NO7
• Molecular Mass: 299.27658
• Monoisotopic Mass: 299.10050189
• SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCc1ccc(cc1)[N+](=O)[O-])O)O)O
• Canonical SMILES: O[C@@H]1[C@H](OCc2ccc(cc2)[N+](=O)[O-])O[C@H]([C@H]([C@H]1O)O)C
• InChI: InChI=1S/C13H17NO7/c1-7-10(15)11(16)12(17)13(21-7)20-6-8-2-4-9(5-3-8)14(18)19/h2-5,7,10-13,15-17H,6H2,1H3/t7-,10+,11+,12-,13+/m0/s1
• InChIKey: DCCILTHSDFBSCK-RCGNDRPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S,6R)-2-methyl-6-[(4-nitrophenyl)methoxy]oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3S,4R,5S,6R)-2-methyl-6-[(4-nitrophenyl)methoxy]oxane-3,4,5-triol
• Synonyms: 4-Nitrophenyl α-L-fuco-pyran-oside

Database IDs

• CAS Number: 10231-84-2
• EC Number: 233-553-3
• MDL Number: MFCD00063697
• Beilstein Number: 89535
• PubChem SID: 24897654; 162228465
• PubChem CID: 16219740

CALCULATED PROPERTIES

• Acid pKa: 12.224297
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.42195448
• LogD (pH = 7.4): 0.42194805
• Log P: 0.42195457
• Molar Refractivity: 71.0682 cm^3
• Polarizability: 27.777931 Å^3
• Polar Surface Area: 124.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC)