1,8,8-Trimethylspiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane] | C13H20O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VW4T
FormulaC13H20O2
IUPAC InChI Key
PUAQBSTWKFCNRV-ZYHUDNBSSA-N
IUPAC InChI
InChI=1S/C13H20O2/c1-11(2)10-4-6-12(11,3)13(7-5-10)14-8-9-15-13/h4,6,10H,5,7-9H2,1-3H3/t10-,12-/m1/s1
IUPAC Name
Common Name1,8,8-Trimethylspiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane]
Canonical SMILES (Daylight)
CC1(C)[C@H]2CCC3([C@]1(C)C=C2)OCCO3
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335316
ChemSpider ID334176
ChEMBL ID 1970005
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time15:56:19 (hh:mm:ss)

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