(2R,3R,4R,5R)-2,3,4,5,6-pentakis(nitrooxy)hexyl nitrate

• ChemBase ID: 128211
• Molecular Formular: C6H8N6O18
• Molecular Mass: 452.15712
• Monoisotopic Mass: 451.98950745
• SMILES: C([C@H]([C@H]([C@@H]([C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)O[C@@H]([C@@H]([C@H](O[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-])[C@H](O[N+](=O)[O-])CO[N+](=O)[O-]
• InChI: InChI=1S/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22)6(30-12(23)24)4(28-10(19)20)2-26-8(15)16/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1
• InChIKey: DGMJZELBSFOPHH-KVTDHHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-2,3,4,5,6-pentakis(nitrooxy)hexyl nitrate
• IUPAC Traditional name: (2R,3R,4R,5R)-2,3,4,5,6-pentakis(nitrooxy)hexyl nitrate
• Synonyms: Mannitol hexanitrate; Nitromannite; Nitromannitol; Nitranitol; Mannitrin; Mannitol hexanitrate

Database IDs

• CAS Number: 15825-70-4
• PubChem SID: 162222520
• PubChem CID: 61818
• Wikipedia Title: Mannitol_hexanitrate

CALCULATED PROPERTIES

• H Acceptors: 18
• H Donor: 0
• LogD (pH = 5.5): 1.8196905
• LogD (pH = 7.4): 1.8196905
• Log P: 1.8196905
• Molar Refractivity: 78.5676 cm^3
• Polarizability: 29.486313 Å^3
• Polar Surface Area: 330.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112 °C = 234 °F
• Density: 1.604 g/cc