[3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate

C14H17FN2O7 — CID 539637

IUPAC[3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cncc2F)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H17FN2O7/c1-7(18)21-5-10-12(22-8(2)19)13(23-9(3)20)14(24-10)17-6-16-4-11(17)15/h4,6,10,12-14H,5H2,1-3H3
InChIKeyLQWVBZHZPMLCAD-UHFFFAOYSA-N
MW344.30 g/mol
LogP0.35
Rot. Bonds5

About [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 539637) has the molecular formula C14H17FN2O7 and a molecular weight of 344.30 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID539637
Molecular FormulaC14H17FN2O7
Molecular Weight344.30 g/mol
Exact Mass344.10
IUPAC Name[3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cncc2F)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H17FN2O7/c1-7(18)21-5-10-12(22-8(2)19)13(23-9(3)20)14(24-10)17-6-16-4-11(17)15/h4,6,10,12-14H,5H2,1-3H3
InChIKeyLQWVBZHZPMLCAD-UHFFFAOYSA-N
XLogP0.35
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-Triacetyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
CID 23277229
Imidazole, 5-fluoro-1-ribofuranosyl-
CID 547748
Imidazole, 2-fluoro-1-ribofuranosyl-
CID 547775
[(3R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate
CID 134849746
[(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
CID 134849747
[(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate
CID 134850003
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-imidazol-1-yloxan-3-yl] acetate
CID 10544093
1-(2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl)-1H-imidazole
CID 71464076
N-(2,3,4,6-tetra-O-acetyl-alpha-d-glucopyranosyl)imidazole
CID 129829653
1-Ribosylimidazolylessigsaure
CID 129891183
Methyl 3-[(1-methylimidazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790957
Imidazole, 2-fluoro-1-triacetylribofuranosyl-
CID 536772

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate (CID 539637) is [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cncc2F)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is LQWVBZHZPMLCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O7/c1-7(18)21-5-10-12(22-8(2)19)13(23-9(3)20)14(24-10)17-6-16-4-11(17)15/h4,6,10,12-14H,5H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 344.30 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-(5-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 539637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).