(2R,3R,4R,5S)-6-nitrohexane-1,2,3,4,5-pentol

• ChemBase ID: 153411
• Molecular Formular: C6H13NO7
• Molecular Mass: 211.16992
• Monoisotopic Mass: 211.06920176
• SMILES: C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[N+](=O)[O-]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C[N+](=O)[O-])O)O)O)O
• InChI: InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2/t3-,4+,5+,6+/m0/s1
• InChIKey: HOFCJTOUEGMYBT-SLPGGIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-6-nitrohexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (2R,3R,4R,5S)-6-nitrohexane-1,2,3,4,5-pentol
• Synonyms: 1-Deoxy-1-nitro-D-sorbitol

Database IDs

• CAS Number: 14199-88-3
• EC Number: 238-052-3
• MDL Number: MFCD00069889
• PubChem SID: 24893764; 162247550
• PubChem CID: 103026

CALCULATED PROPERTIES

• Acid pKa: 5.1538157
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.6985416
• LogD (pH = 7.4): -5.3605194
• Log P: -3.1919072
• Molar Refractivity: 42.7299 cm^3
• Polarizability: 17.21664 Å^3
• Polar Surface Area: 146.97 Å^2
• Rotatable Bonds: 6
• 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

Product Information

• Empirical Formula (Hill Notation): C6H13NO7