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

C9H9FO4 — CID 130966005

IUPACmethyl (1R,4S,6R)-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-/m1/s1
InChIKeyJREYYXVHNAVSDP-HCVRKRLWSA-N
MW200.16 g/mol
LogP0.37
Rot. Bonds1

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

methyl (1R,4S,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 130966005) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is methyl (1R,4S,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID130966005
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Namemethyl (1R,4S,6R)-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-/m1/s1
InChIKeyJREYYXVHNAVSDP-HCVRKRLWSA-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'}

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

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Related Compounds

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CID 280482
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CID 54610979
CID 54610979
CID 51015839
CID 51015839
CID 51015840
CID 51015840
CID 85312133
CID 85312133
CID 134893578
CID 134893578
CID 134900832
CID 134900832
CID 134980314
CID 134980314
CID 134991918
CID 134991918

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1R,4S,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 130966005) is methyl (1R,4S,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1R,4S,6R)-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,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is JREYYXVHNAVSDP-HCVRKRLWSA-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-/m1/s1.
What are the key properties of methyl (1R,4S,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1R,4S,6R)-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,6R)-4-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 130966005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).