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

C9H9FO4 — CID 131860692

IUPACmethyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C=C(F)[C@H]1OC2=O
InChIInChI=1S/C9H9FO4/c1-13-9(12)5-2-4-3-6(10)7(5)14-8(4)11/h3-5,7H,2H2,1H3/t4-,5+,7+/m1/s1
InChIKeyTZSREGITOUCCEY-ZDLURKLDSA-N
MW200.16 g/mol
LogP0.57
Rot. Bonds1

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

methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 131860692) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID131860692
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Namemethyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C=C(F)[C@H]1OC2=O
InChIInChI=1S/C9H9FO4/c1-13-9(12)5-2-4-3-6(10)7(5)14-8(4)11/h3-5,7H,2H2,1H3/t4-,5+,7+/m1/s1
InChIKeyTZSREGITOUCCEY-ZDLURKLDSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 131860692) is methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)[C@H]1C[C@@H]2C=C(F)[C@H]1OC2=O.
What is the InChIKey of methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is TZSREGITOUCCEY-ZDLURKLDSA-N. The full InChI is InChI=1S/C9H9FO4/c1-13-9(12)5-2-4-3-6(10)7(5)14-8(4)11/h3-5,7H,2H2,1H3/t4-,5+,7+/m1/s1.
What are the key properties of methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 200.16 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,6S)-7-fluoro-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 131860692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).