[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate

C13H19N3O9 — CID 71776368

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)O[C@@](O)(ON=[N+]=[N-])[C@](C)(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H19N3O9/c1-6-10(21-7(2)17)11(22-8(3)18)12(5,24-9(4)19)13(20,23-6)25-16-15-14/h6,10-11,20H,1-5H3/t6-,10-,11+,12-,13-/m1/s1
InChIKeyBVGGXJNHEBZUAZ-HVWSPFAKSA-N
MW361.31 g/mol
LogP0.48
Rot. Bonds5

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate (PubChem CID 71776368) has the molecular formula C13H19N3O9 and a molecular weight of 361.31 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate
PubChem CID71776368
Molecular FormulaC13H19N3O9
Molecular Weight361.31 g/mol
Exact Mass361.11
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)O[C@@](O)(ON=[N+]=[N-])[C@](C)(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H19N3O9/c1-6-10(21-7(2)17)11(22-8(3)18)12(5,24-9(4)19)13(20,23-6)25-16-15-14/h6,10-11,20H,1-5H3/t6-,10-,11+,12-,13-/m1/s1
InChIKeyBVGGXJNHEBZUAZ-HVWSPFAKSA-N
XLogP0.48
TPSA166.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 91125579
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
CID 71150166
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(2R,3R,4S,5S)-4-acetyloxy-5-(1-acetyloxyethyl)-2-(azidomethyl)-5-hydroxyoxolan-3-yl] acetate
CID 90470197
[(2S,3R,4R)-4-acetyloxy-5,5-difluoro-6-hydroxy-2-methyloxan-3-yl] acetate
CID 11482550
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
CID 67611960
[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
CID 15834877
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
CID 101385511
[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate
CID 101230085

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate (CID 71776368) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](C)O[C@@](O)(ON=[N+]=[N-])[C@](C)(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate?
The InChIKey is BVGGXJNHEBZUAZ-HVWSPFAKSA-N. The full InChI is InChI=1S/C13H19N3O9/c1-6-10(21-7(2)17)11(22-8(3)18)12(5,24-9(4)19)13(20,23-6)25-16-15-14/h6,10-11,20H,1-5H3/t6-,10-,11+,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate has a molecular weight of 361.31 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 71776368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).