[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate

C13H19N3O8 — CID 131874094

IUPAC[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate
SMILESCO[C@@]1(COC(C)=O)O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19N3O8/c1-7(17)21-6-13(20-4)12(23-9(3)19)11(22-8(2)18)10(24-13)5-15-16-14/h10-12H,5-6H2,1-4H3/t10-,11-,12+,13+/m1/s1
InChIKeyLMLWWYGOEVWGGY-NDBYEHHHSA-N
MW345.31 g/mol
LogP0.46
Rot. Bonds7

About [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate (PubChem CID 131874094) has the molecular formula C13H19N3O8 and a molecular weight of 345.31 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate
PubChem CID131874094
Molecular FormulaC13H19N3O8
Molecular Weight345.31 g/mol
Exact Mass345.12
IUPAC Name[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate
SMILESCO[C@@]1(COC(C)=O)O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19N3O8/c1-7(17)21-6-13(20-4)12(23-9(3)19)11(22-8(2)18)10(24-13)5-15-16-14/h10-12H,5-6H2,1-4H3/t10-,11-,12+,13+/m1/s1
InChIKeyLMLWWYGOEVWGGY-NDBYEHHHSA-N
XLogP0.46
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(azidomethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 72702685
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
CID 71150166
[(2R,3R,4S,5S)-4-acetyloxy-5-(1-acetyloxyethyl)-2-(azidomethyl)-5-hydroxyoxolan-3-yl] acetate
CID 90470197
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-2-[2-(2-azidoethoxy)ethyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 91505103
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
CID 102215688
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823
[(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10996010
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate (CID 131874094) is [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate is CO[C@@]1(COC(C)=O)O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate?
The InChIKey is LMLWWYGOEVWGGY-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H19N3O8/c1-7(17)21-6-13(20-4)12(23-9(3)19)11(22-8(2)18)10(24-13)5-15-16-14/h10-12H,5-6H2,1-4H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate?
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate has a molecular weight of 345.31 g/mol, XLogP of 0.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 131874094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).