[(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C14H17N3O6 — CID 6612605

IUPAC[(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CC(CN=[N+]=[N-])O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C14H17N3O6/c1-4-11(7-16-17-15)22-14-6-5-12(21-10(3)19)13(23-14)8-20-9(2)18/h1,5-6,11-14H,7-8H2,2-3H3/t11?,12-,13?,14-/m0/s1
InChIKeyFWKKTKXJAXTHNR-YIOUJQMASA-N
MW323.31 g/mol
LogP1.09
Rot. Bonds7

About [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 6612605) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID6612605
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name[(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CC(CN=[N+]=[N-])O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C14H17N3O6/c1-4-11(7-16-17-15)22-14-6-5-12(21-10(3)19)13(23-14)8-20-9(2)18/h1,5-6,11-14H,7-8H2,2-3H3/t11?,12-,13?,14-/m0/s1
InChIKeyFWKKTKXJAXTHNR-YIOUJQMASA-N
XLogP1.09
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 6612605) is [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C#CC(CN=[N+]=[N-])O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FWKKTKXJAXTHNR-YIOUJQMASA-N. The full InChI is InChI=1S/C14H17N3O6/c1-4-11(7-16-17-15)22-14-6-5-12(21-10(3)19)13(23-14)8-20-9(2)18/h1,5-6,11-14H,7-8H2,2-3H3/t11?,12-,13?,14-/m0/s1.
What are the key properties of [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 323.31 g/mol, XLogP of 1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-acetyloxy-6-(1-azidobut-3-yn-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 6612605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).