[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate

C14H19N3O9 — CID 70948130

IUPAC[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OC(C)=O)C(OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C14H19N3O9/c1-6(18)22-5-10-12(23-7(2)19)11(16-17-15)13(24-8(3)20)14(26-10)25-9(4)21/h10-14H,5H2,1-4H3/t10?,11?,12-,13?,14-/m0/s1
InChIKeyLJICGUPPWNZTFT-GPCCPQHFSA-N
MW373.32 g/mol
LogP0.38
Rot. Bonds6

About [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate

[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate (PubChem CID 70948130) has the molecular formula C14H19N3O9 and a molecular weight of 373.32 g/mol. Its IUPAC name is [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
PubChem CID70948130
Molecular FormulaC14H19N3O9
Molecular Weight373.32 g/mol
Exact Mass373.11
IUPAC Name[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OC(C)=O)C(OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C14H19N3O9/c1-6(18)22-5-10-12(23-7(2)19)11(16-17-15)13(24-8(3)20)14(26-10)25-9(4)21/h10-14H,5H2,1-4H3/t10?,11?,12-,13?,14-/m0/s1
InChIKeyLJICGUPPWNZTFT-GPCCPQHFSA-N
XLogP0.38
TPSA163.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 50.38
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-3,6-diacetyloxy-4-azido-5-(deuteriomethoxy)oxan-2-yl]methyl acetate
CID 155570810
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide
CID 159519402
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 91119858
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(2R,3R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 170219424
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate (CID 70948130) is [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OC(C)=O)C(OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate?
The InChIKey is LJICGUPPWNZTFT-GPCCPQHFSA-N. The full InChI is InChI=1S/C14H19N3O9/c1-6(18)22-5-10-12(23-7(2)19)11(16-17-15)13(24-8(3)20)14(26-10)25-9(4)21/h10-14H,5H2,1-4H3/t10?,11?,12-,13?,14-/m0/s1.
What are the key properties of [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate?
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate has a molecular weight of 373.32 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate is sourced from PubChem (CID 70948130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).