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

C12H15BrO5 — CID 10990779

IUPACmethyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(Br)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H15BrO5/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
InChIKeyLFQSXXPYFJJVBS-FXQIFTODSA-N
MW319.15 g/mol
LogP1.26
Rot. Bonds3

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

methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 10990779) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID10990779
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Namemethyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(Br)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H15BrO5/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
InChIKeyLFQSXXPYFJJVBS-FXQIFTODSA-N
XLogP1.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134923875
dimethyl (1R,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-1,2-dicarboxylate
CID 134925727
methyl (1S,4S)-6-bromo-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134925728
methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278924
methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278925
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10925631
methyl (1S,2S,4S)-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830503
methyl (1R,2S,4S)-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830505
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830508
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196012
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1,2-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196020
methyl (1S,2S,4S)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101938211

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 10990779) is methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(Br)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is LFQSXXPYFJJVBS-FXQIFTODSA-N. The full InChI is InChI=1S/C12H15BrO5/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-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 319.15 g/mol, XLogP of 1.26, 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-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 10990779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).