[3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate

C17H21N3O11 — CID 23277229

IUPAC[3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccnc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H21N3O11/c1-8(21)27-7-12-13(28-9(2)22)14(29-10(3)23)15(30-11(4)24)16(31-12)19-6-5-18-17(19)20(25)26/h5-6,12-16H,7H2,1-4H3
InChIKeyNNXVIIVFRLKPPL-UHFFFAOYSA-N
MW443.37 g/mol
LogP0.05
Rot. Bonds7

About [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 23277229) has the molecular formula C17H21N3O11 and a molecular weight of 443.37 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
PubChem CID23277229
Molecular FormulaC17H21N3O11
Molecular Weight443.37 g/mol
Exact Mass443.12
IUPAC Name[3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccnc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H21N3O11/c1-8(21)27-7-12-13(28-9(2)22)14(29-10(3)23)15(30-11(4)24)16(31-12)19-6-5-18-17(19)20(25)26/h5-6,12-16H,7H2,1-4H3
InChIKeyNNXVIIVFRLKPPL-UHFFFAOYSA-N
XLogP0.05
TPSA175.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate (CID 23277229) is [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2ccnc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is NNXVIIVFRLKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O11/c1-8(21)27-7-12-13(28-9(2)22)14(29-10(3)23)15(30-11(4)24)16(31-12)19-6-5-18-17(19)20(25)26/h5-6,12-16H,7H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 443.37 g/mol, XLogP of 0.05, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 23277229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).