(2S,3S,4R,5S,6S)-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol

• ChemBase ID: 175170
• Molecular Formular: C12H15NO7
• Molecular Mass: 285.25
• Monoisotopic Mass: 285.08485183
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)Oc1ccc(cc1)[N+](=O)[O-])O)O)O)C
• Canonical SMILES: O[C@@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12-/m0/s1
• InChIKey: YILIDCGSXCGACV-SQKFTNEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3S,4R,5S,6S)-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
• Synonyms: p-Nitrophenyl α-L-Fucopyranoside

Database IDs

• CAS Number: 10231-84-2
• PubChem SID: 164231080
• PubChem CID: 82473

CALCULATED PROPERTIES

• Acid pKa: 12.213623
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.38850647
• LogD (pH = 7.4): 0.3884999
• Log P: 0.38850656
• Molar Refractivity: 65.9643 cm^3
• Polarizability: 25.951265 Å^3
• Polar Surface Area: 124.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 192-194°C

Safety Information

• Storage Condition: -20°C Freezer