5-(4-Methoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione | C14H16O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)73OP
FormulaC14H16O5
IUPAC InChI Key
QVRJFMPDKSMYSN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16O5/c1-14(2)18-12(15)11(13(16)19-14)8-9-4-6-10(17-3)7-5-9/h4-7,11H,8H2,1-3H3
IUPAC Name
5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
Common Name5-(4-Methoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
Canonical SMILES (Daylight)
COc1ccc(cc1)CC1C(=O)OC(OC1=O)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329559
ChemSpider ID579063
ChEMBL ID 1596109
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:27:27 (hh:mm:ss)

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