(4S,5S,10R)-4-Hydroxy-5-methoxy-10-methyl-2,7-oxecanedione | C11H18O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1WQG
FormulaC11H18O5
IUPAC InChI Key
RKWVKFFFOYCNSI-JEZHCXPESA-N
IUPAC InChI
InChI=1S/C11H18O5/c1-7-3-4-8(12)5-10(15-2)9(13)6-11(14)16-7/h7,9-10,13H,3-6H2,1-2H3/t7-,9+,10+/m1/s1
IUPAC Name
(4S,5S,10R)-4-hydroxy-5-methoxy-10-methyloxecane-2,7-dione
Common Name(4S,5S,10R)-4-Hydroxy-5-methoxy-10-methyl-2,7-oxecanedione
Canonical SMILES (Daylight)
CO[C@H]1CC(=O)CC[C@H](OC(=O)C[C@@H]1O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274772
ChemSpider ID9485732
ChEMBL ID 484436
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time16:02:09 (hh:mm:ss)

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