(4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarboxylicacid | C7H8O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FJRA
FormulaC7H8O6
IUPAC InChI Key
ZJRYLTPWHABKIT-IMJSIDKUSA-N
IUPAC InChI
InChI=1S/C7H10O6/c1-7(2)12-3(5(8)9)4(13-7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
IUPAC Name
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
Common Name(4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarboxylicacid
Canonical SMILES (Daylight)
OC(=O)[C@H]1OC(O[C@@H]1C(=O)O)(C)C
Number of atoms21
Net Charge-2
Forcefieldmultiple
Molecule ID78757
ChemSpider ID5144471
ChEMBL ID 1997479
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
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Current Processing StateCompleted
Total Processing Time1:36:26 (hh:mm:ss)

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