[(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate

C10H16N4O6 — CID 174153753

IUPAC[(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate
SMILESCC[C@H]1OC(O[N+](=O)[O-])[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C10H16N4O6/c1-4-7-5(2)9(18-6(3)15)8(12-13-11)10(19-7)20-14(16)17/h5,7-10H,4H2,1-3H3/t5-,7+,8+,9-,10?/m0/s1
InChIKeyIRJKBMTWBKQDFQ-RAJNDVKXSA-N
MW288.26 g/mol
LogP1.58
Rot. Bonds5

About [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate

[(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate (PubChem CID 174153753) has the molecular formula C10H16N4O6 and a molecular weight of 288.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate
PubChem CID174153753
Molecular FormulaC10H16N4O6
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name[(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate
SMILESCC[C@H]1OC(O[N+](=O)[O-])[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C10H16N4O6/c1-4-7-5(2)9(18-6(3)15)8(12-13-11)10(19-7)20-14(16)17/h5,7-10H,4H2,1-3H3/t5-,7+,8+,9-,10?/m0/s1
InChIKeyIRJKBMTWBKQDFQ-RAJNDVKXSA-N
XLogP1.58
TPSA136.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91869808
[(3R,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865990
[(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 11362490
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(3R,4R,6R)-4-acetyloxy-5-azido-6-[[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-propoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-ethyloxan-3-yl] acetate
CID 91560804
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate (CID 174153753) is [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate is CC[C@H]1OC(O[N+](=O)[O-])[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate?
The InChIKey is IRJKBMTWBKQDFQ-RAJNDVKXSA-N. The full InChI is InChI=1S/C10H16N4O6/c1-4-7-5(2)9(18-6(3)15)8(12-13-11)10(19-7)20-14(16)17/h5,7-10H,4H2,1-3H3/t5-,7+,8+,9-,10?/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate?
[(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate has a molecular weight of 288.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-azido-2-ethyl-3-methyl-6-nitrooxyoxan-4-yl] acetate is sourced from PubChem (CID 174153753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).