C22H20O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GZX9
FormulaC22H20O6
IUPAC InChI Key
PRHXJJNFSUDGCX-HWKANZROSA-N
IUPAC InChI
InChI=1S/C22H20O6/c1-25-19-11-7-17(8-12-19)15-27-21(23)5-3-4-6-22(24)28-16-18-9-13-20(26-2)14-10-18/h3,5,7-14H,15-16H2,1-2H3/b5-3+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)COC(=O)/C=C/C#CC(=O)OCc1ccc(cc1)OC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID714599
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:43:17 (hh:mm:ss)

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