methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

C9H9FO4 — CID 130994375

IUPACmethyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(F)C=C[C@H]1OC2=O
InChIInChI=1S/C9H9FO4/c1-13-7(11)5-4-9(10)3-2-6(5)14-8(9)12/h2-3,5-6H,4H2,1H3/t5-,6+,9+/m0/s1
InChIKeyJREYYXVHNAVSDP-CCGCGBOQSA-N
MW200.16 g/mol
LogP0.37
Rot. Bonds1

About methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 130994375) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID130994375
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Namemethyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(F)C=C[C@H]1OC2=O
InChIInChI=1S/C9H9FO4/c1-13-7(11)5-4-9(10)3-2-6(5)14-8(9)12/h2-3,5-6H,4H2,1H3/t5-,6+,9+/m0/s1
InChIKeyJREYYXVHNAVSDP-CCGCGBOQSA-N
XLogP0.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 130994375) is methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)[C@H]1C[C@]2(F)C=C[C@H]1OC2=O.
What is the InChIKey of methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is JREYYXVHNAVSDP-CCGCGBOQSA-N. The full InChI is InChI=1S/C9H9FO4/c1-13-7(11)5-4-9(10)3-2-6(5)14-8(9)12/h2-3,5-6H,4H2,1H3/t5-,6+,9+/m0/s1.
What are the key properties of methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 200.16 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6S)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 130994375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).