Dimethyl(1R,4S)-2,5-dioxo-1,4-cyclohexanedicarboxylate | C10H12O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QOF4
FormulaC10H12O6
IUPAC InChI Key
MHKKFFHWMKEBDW-OLQVQODUSA-N
IUPAC InChI
InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3/t5-,6+
IUPAC Name
dimethyl (1R,4S)-2,5-dioxocyclohexane-1,4-dicarboxylate
Common NameDimethyl(1R,4S)-2,5-dioxo-1,4-cyclohexanedicarboxylate
Canonical SMILES (Daylight)
COC(=O)[C@@H]1CC(=O)[C@H](CC1=O)C(=O)OC
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID137916
ChemSpider ID1064866
ChEMBL ID 3185753
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time1 day, 7:07:18 (hh:mm:ss)

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