methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C12H15FO5 — CID 102278924

IUPACmethyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(F)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H15FO5/c1-16-11(15)7-4-8-9(13)5-6(7)10(14)12(8,17-2)18-3/h5-8H,4H2,1-3H3/t6-,7-,8-/m0/s1
InChIKeyUPVCXRTYDQRNAW-FXQIFTODSA-N
MW258.24 g/mol
LogP0.84
Rot. Bonds3

About methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 102278924) has the molecular formula C12H15FO5 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID102278924
Molecular FormulaC12H15FO5
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Namemethyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(F)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H15FO5/c1-16-11(15)7-4-8-9(13)5-6(7)10(14)12(8,17-2)18-3/h5-8H,4H2,1-3H3/t6-,7-,8-/m0/s1
InChIKeyUPVCXRTYDQRNAW-FXQIFTODSA-N
XLogP0.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 102278924) is methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(F)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is UPVCXRTYDQRNAW-FXQIFTODSA-N. The full InChI is InChI=1S/C12H15FO5/c1-16-11(15)7-4-8-9(13)5-6(7)10(14)12(8,17-2)18-3/h5-8H,4H2,1-3H3/t6-,7-,8-/m0/s1.
What are the key properties of methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 258.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 102278924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).