Eucalyptol | C10H18O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_LOF
FormulaC10H18O
IUPAC InChI Key
WEEGYLXZBRQIMU-WAAGHKOSSA-N
IUPAC InChI
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
IUPAC Name
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane
Common NameEucalyptol
Canonical SMILES (Daylight)
C[C@]12CC[C@H](CC1)C(O2)(C)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID4767
ChemSpider ID21111689
ChEMBL ID 1231862
PDB hetId CNL
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6:51:17 (hh:mm:ss)

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