[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate

C8H9FO4 — CID 145173449

IUPAC[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C(F)C(=O)CO1
InChIInChI=1S/C8H9FO4/c1-5(10)12-3-6-2-7(9)8(11)4-13-6/h2,6H,3-4H2,1H3/t6-/m0/s1
InChIKeyKTNQCVXPVIYIHU-LURJTMIESA-N
MW188.15 g/mol
LogP0.37
Rot. Bonds2

About [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate

[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate (PubChem CID 145173449) has the molecular formula C8H9FO4 and a molecular weight of 188.15 g/mol. Its IUPAC name is [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate
PubChem CID145173449
Molecular FormulaC8H9FO4
Molecular Weight188.15 g/mol
Exact Mass188.05
IUPAC Name[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C(F)C(=O)CO1
InChIInChI=1S/C8H9FO4/c1-5(10)12-3-6-2-7(9)8(11)4-13-6/h2,6H,3-4H2,1H3/t6-/m0/s1
InChIKeyKTNQCVXPVIYIHU-LURJTMIESA-N
XLogP0.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate (CID 145173449) is [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1C=C(F)C(=O)CO1.
What is the InChIKey of [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate?
The InChIKey is KTNQCVXPVIYIHU-LURJTMIESA-N. The full InChI is InChI=1S/C8H9FO4/c1-5(10)12-3-6-2-7(9)8(11)4-13-6/h2,6H,3-4H2,1H3/t6-/m0/s1.
What are the key properties of [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate?
[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate has a molecular weight of 188.15 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 145173449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).