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15825-70-4 molecular structure
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(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 and InChIs

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

Cite this record

CBID:128211 http://www.chembase.cn/molecule-128211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
15825-70-4
PubChem SID
162222520
PubChem CID
61818
Wikipedia Title
Mannitol_hexanitrate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 18  H Donor
LogD (pH = 5.5) 1.8196905  LogD (pH = 7.4) 1.8196905 
Log P 1.8196905  Molar Refractivity 78.5676 cm3
Polarizability 29.486313 Å3 Polar Surface Area 330.3 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
112 °C = 234 °F expand Show data source
Density
1.604 g/cc expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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