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

C10H15N3O4 — CID 11593917

IUPAC[(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1
InChIInChI=1S/C10H15N3O4/c1-3-15-10-5-4-8(12-13-11)9(17-10)6-16-7(2)14/h4-5,8-10H,3,6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyWIHWYQRBPFVTNM-AEJSXWLSSA-N
MW241.25 g/mol
LogP1.55
Rot. Bonds5

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

[(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11593917) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is [(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11593917
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name[(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1
InChIInChI=1S/C10H15N3O4/c1-3-15-10-5-4-8(12-13-11)9(17-10)6-16-7(2)14/h4-5,8-10H,3,6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyWIHWYQRBPFVTNM-AEJSXWLSSA-N
XLogP1.55
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.55
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,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11593917) is [(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCO[C@@H]1C=C[C@H](N=[N+]=[N-])[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is WIHWYQRBPFVTNM-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-15-10-5-4-8(12-13-11)9(17-10)6-16-7(2)14/h4-5,8-10H,3,6H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of [(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 241.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11593917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).