[(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate

C7H11N3O12 — CID 23279484

IUPAC[(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate
SMILESCO[C@@H]1O[C@H](CO[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@H](O)[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C7H11N3O12/c1-18-7-6(22-10(16)17)4(11)5(21-9(14)15)3(20-7)2-19-8(12)13/h3-7,11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
InChIKeyRGINYNXEXIBNIC-VOQCIKJUSA-N
MW329.17 g/mol
LogP-1.92
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate

[(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate (PubChem CID 23279484) has the molecular formula C7H11N3O12 and a molecular weight of 329.17 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate
PubChem CID23279484
Molecular FormulaC7H11N3O12
Molecular Weight329.17 g/mol
Exact Mass329.03
IUPAC Name[(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate
SMILESCO[C@@H]1O[C@H](CO[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@H](O)[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C7H11N3O12/c1-18-7-6(22-10(16)17)4(11)5(21-9(14)15)3(20-7)2-19-8(12)13/h3-7,11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
InChIKeyRGINYNXEXIBNIC-VOQCIKJUSA-N
XLogP-1.92
TPSA195.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.17
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
CID 153494875
[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
CID 138394254
[2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate
CID 74981698
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-3,5-bis(prop-2-enoxy)oxan-4-ol
CID 11821811
2-(hydroxymethyl)-6-methoxy-3,5-bis(prop-2-enoxy)oxan-4-ol
CID 73117029
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
CID 124915579
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate
CID 67707538
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate
CID 174639787
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl phosphate
CID 90659314
tetrasodium;[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonatooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
CID 10651276
2,3-dimethoxy-6-(methoxymethyl)-5-methyloxan-4-ol
CID 76704011

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate (CID 23279484) is [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate is CO[C@@H]1O[C@H](CO[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@H](O)[C@H]1O[N+](=O)[O-].
What is the InChIKey of [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate?
The InChIKey is RGINYNXEXIBNIC-VOQCIKJUSA-N. The full InChI is InChI=1S/C7H11N3O12/c1-18-7-6(22-10(16)17)4(11)5(21-9(14)15)3(20-7)2-19-8(12)13/h3-7,11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate?
[(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate has a molecular weight of 329.17 g/mol, XLogP of -1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4-hydroxy-6-methoxy-3,5-dinitrooxyoxan-2-yl]methyl nitrate is sourced from PubChem (CID 23279484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).