[(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate

C9H11FO4 — CID 102387092

IUPAC[(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@@H](F)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H11FO4/c1-4(11)13-9-6-3-2-5(14-6)7(10)8(9)12/h5-7,9H,2-3H2,1H3/t5-,6+,7-,9-/m0/s1
InChIKeyOVDPXKUMHYNANQ-XQXXSGGOSA-N
MW202.18 g/mol
LogP0.39
Rot. Bonds1

About [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate

[(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 102387092) has the molecular formula C9H11FO4 and a molecular weight of 202.18 g/mol. Its IUPAC name is [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID102387092
Molecular FormulaC9H11FO4
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name[(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@@H](F)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H11FO4/c1-4(11)13-9-6-3-2-5(14-6)7(10)8(9)12/h5-7,9H,2-3H2,1H3/t5-,6+,7-,9-/m0/s1
InChIKeyOVDPXKUMHYNANQ-XQXXSGGOSA-N
XLogP0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate (CID 102387092) is [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@@H]1C(=O)[C@@H](F)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is OVDPXKUMHYNANQ-XQXXSGGOSA-N. The full InChI is InChI=1S/C9H11FO4/c1-4(11)13-9-6-3-2-5(14-6)7(10)8(9)12/h5-7,9H,2-3H2,1H3/t5-,6+,7-,9-/m0/s1.
What are the key properties of [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
[(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 202.18 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5S)-4-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 102387092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).