CAS 57346-05-1 | Bicyclo[2.2.2]octane-2,5-dione | CAS Number 57346-05-1

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57346-05-1 | Bicyclo[2.2.2]octane-2,5-dione

CAS No: 57346-05-1 Catalog No: AG0034IR MDL No:MFCD24504367

Product Description

Catalog Number:

AG0034IR

Chemical Name:

Bicyclo[2.2.2]octane-2,5-dione

CAS Number:

57346-05-1

Molecular Formula:

C8H10O2

Molecular Weight:

138.1638

MDL Number:

MFCD24504367

IUPAC Name:

bicyclo[2.2.2]octane-2,5-dione

InChI:

InChI=1S/C8H10O2/c9-7-4-6-2-1-5(7)3-8(6)10/h5-6H,1-4H2

InChI Key:

WMJKUNDVKHUCMV-UHFFFAOYSA-N

SMILES:

O=C1CC2CCC1CC2=O

Properties

Complexity:

173

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

138.068g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

138.166g/mol

Monoisotopic Mass:

138.068g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.1

Literature

Title	Journal
A practical chemo-enzymatic synthesis of homochiral bicyclo[2.2.2]octane-2,5-dione.	The Journal of organic chemistry 20100319
Engineering cofactor preference of ketone reducing biocatalysts: A mutagenesis study on a γ-diketone reductase from the yeast Saccharomyces cerevisiae serving as an example.	International journal of molecular sciences 20100101
Green's function study of the one-electron and shake-up ionization spectra of unsaturated hydrocarbon cage compounds.	Journal of computational chemistry 20061115
Efficient bioreduction of bicyclo[2.2.2]octane-2,5-dione and bicyclo[2.2.2]oct-7-ene-2,5-dione by genetically engineered Saccharomyces cerevisiae.	Organic & biomolecular chemistry 20060607
Preparation of C2-symmetric bicyclo[2.2.2]octa-2,5-diene ligands and their use for rhodium-catalyzed asymmetric 1,4-addition of arylboronic acids.	The Journal of organic chemistry 20050401
Autocatalytic domino Michael reaction leading to bicyclo[2.2.2]octane-2,5-dione derivatives.	Organic letters 20040401