C20H24O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2VAT
FormulaC20H24O3
IUPAC InChI Key
MJNNONLDVCCGCA-WAYZPVOHSA-N
IUPAC InChI
InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9+/t12-,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1C=C2[C@@]3(C1)OC(=C(C3=O)C)CC(/C=C\C(=O)/C(=C/2)/C)(C)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022722
ChEMBL ID 2402276
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:23:37 (hh:mm:ss)

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