C18H22O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UN3X
FormulaC18H22O3
IUPAC InChI Key
WGCSETPVPVTTSA-WHVXERDFSA-N
IUPAC InChI
InChI=1S/C18H22O3/c1-12-8-9-14-11-18(3,21)10-13(2)17(14)15(12)6-4-5-7-16(19)20/h4-9,13,21H,10-11H2,1-3H3,(H,19,20)/b6-4+,7-5+/t13-,18-/m1/s1
IUPAC Name
(2E,4E)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)/C=C/C=C/c1c(C)ccc2c1[C@H](C)C[C@@](C2)(C)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755002
ChEMBL ID 3353036
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time3:04:03 (hh:mm:ss)

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