C21H16O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZE3B
FormulaC21H16O9
IUPAC InChI Key
MAAWYCFLRIXFOO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16O9/c1-11(24)28-18-6-4-5-15(21(18)30-13(3)26)20(27)16-7-14(9-22)8-19(17(16)10-23)29-12(2)25/h4-10H,1-3H3
IUPAC Name
[2-acetyloxy-6-(3-acetyloxy-2,5-diformylbenzoyl)phenyl] acetate
Common Name
Canonical SMILES (Daylight)
O=Cc1cc(OC(=O)C)c(c(c1)C(=O)c1cccc(c1OC(=O)C)OC(=O)C)C=O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907771
ChEMBL ID 87715
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:58:03 (hh:mm:ss)

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