[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate

C16H23N3O10 — CID 16742820

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CN=[N+]=[N-])OC(C)=O
InChIInChI=1S/C16H23N3O10/c1-8(20)25-7-14(27-10(3)22)16(29-12(5)24)15(28-11(4)23)13(6-18-19-17)26-9(2)21/h13-16H,6-7H2,1-5H3/t13-,14+,15+,16+/m0/s1
InChIKeyUHNRRMIRNZBAGA-ZJIFWQFVSA-N
MW417.37 g/mol
LogP0.59
Rot. Bonds11

About [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate (PubChem CID 16742820) has the molecular formula C16H23N3O10 and a molecular weight of 417.37 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate
PubChem CID16742820
Molecular FormulaC16H23N3O10
Molecular Weight417.37 g/mol
Exact Mass417.14
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CN=[N+]=[N-])OC(C)=O
InChIInChI=1S/C16H23N3O10/c1-8(20)25-7-14(27-10(3)22)16(29-12(5)24)15(28-11(4)23)13(6-18-19-17)26-9(2)21/h13-16H,6-7H2,1-5H3/t13-,14+,15+,16+/m0/s1
InChIKeyUHNRRMIRNZBAGA-ZJIFWQFVSA-N
XLogP0.59
TPSA180.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate (CID 16742820) is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CN=[N+]=[N-])OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate?
The InChIKey is UHNRRMIRNZBAGA-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H23N3O10/c1-8(20)25-7-14(27-10(3)22)16(29-12(5)24)15(28-11(4)23)13(6-18-19-17)26-9(2)21/h13-16H,6-7H2,1-5H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate?
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate has a molecular weight of 417.37 g/mol, XLogP of 0.59, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate is sourced from PubChem (CID 16742820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).