(5R,8S,8aS)-3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenecarboxylicacid | C13H18O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D0QU
FormulaC13H18O3
IUPAC InChI Key
IFSIJANEHQYGIW-SFGNSQDASA-N
IUPAC InChI
InChI=1S/C13H18O3/c1-7-3-4-9(13(15)16)5-11-8(2)12(14)6-10(7)11/h7,9-10H,3-6H2,1-2H3,(H,15,16)/t7-,9+,10-/m0/s1
IUPAC Name
Common Name(5R,8S,8aS)-3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-5-azulenecarboxylicacid
Canonical SMILES (Daylight)
C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=O)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298972
ChemSpider ID58113760
ChEMBL ID 3326607
Visibility Public
Molecule Tags

Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 7:36:53 (hh:mm:ss)

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