[(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C9H13N3O4 — CID 15727563

IUPAC[(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCO[C@@H]1C=C[C@@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1
InChIInChI=1S/C9H13N3O4/c1-6(13)15-5-8-7(11-12-10)3-4-9(14-2)16-8/h3-4,7-9H,5H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyOUSCIFPSIUIDDJ-HLTSFMKQSA-N
MW227.22 g/mol
LogP1.16
Rot. Bonds4

About [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 15727563) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID15727563
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name[(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCO[C@@H]1C=C[C@@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1
InChIInChI=1S/C9H13N3O4/c1-6(13)15-5-8-7(11-12-10)3-4-9(14-2)16-8/h3-4,7-9H,5H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyOUSCIFPSIUIDDJ-HLTSFMKQSA-N
XLogP1.16
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 15727563) is [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CO[C@@H]1C=C[C@@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is OUSCIFPSIUIDDJ-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-6(13)15-5-8-7(11-12-10)3-4-9(14-2)16-8/h3-4,7-9H,5H2,1-2H3/t7-,8-,9+/m1/s1.
What are the key properties of [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 227.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 15727563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).