(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate

C12H17N3O7 — CID 71182508

IUPAC(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(N=[N+]=[N-])C(OC(C)=O)O1
InChIInChI=1S/C12H17N3O7/c1-6(16)19-5-9-4-10(20-7(2)17)11(14-15-13)12(22-9)21-8(3)18/h9-12H,4-5H2,1-3H3
InChIKeyBKRHXLRVZFUYLN-UHFFFAOYSA-N
MW315.28 g/mol
LogP0.84
Rot. Bonds5

About (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate

(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate (PubChem CID 71182508) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate
PubChem CID71182508
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(N=[N+]=[N-])C(OC(C)=O)O1
InChIInChI=1S/C12H17N3O7/c1-6(16)19-5-9-4-10(20-7(2)17)11(14-15-13)12(22-9)21-8(3)18/h9-12H,4-5H2,1-3H3
InChIKeyBKRHXLRVZFUYLN-UHFFFAOYSA-N
XLogP0.84
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate
CID 164843882
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate
CID 91093557
[(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
[(2R,3R,4S,5R)-3,6-diacetyloxy-4-azido-5-(deuteriomethoxy)oxan-2-yl]methyl acetate
CID 155570810
[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 123363740
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 57268816
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063

Frequently Asked Questions

What is the IUPAC name of (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate?
The IUPAC name of (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate (CID 71182508) is (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate.
What is the SMILES notation for (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate?
The canonical SMILES for (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate is CC(=O)OCC1CC(OC(C)=O)C(N=[N+]=[N-])C(OC(C)=O)O1.
What is the InChIKey of (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate?
The InChIKey is BKRHXLRVZFUYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O7/c1-6(16)19-5-9-4-10(20-7(2)17)11(14-15-13)12(22-9)21-8(3)18/h9-12H,4-5H2,1-3H3.
What are the key properties of (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate?
(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate has a molecular weight of 315.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate is sourced from PubChem (CID 71182508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).