[(2R,4R)-5,6-Dichloro-4-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]aceticacid | C12H12Cl2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CP6Z
FormulaC12H12Cl2O4
IUPAC InChI Key
YJZMPJSWEFZTDV-SREIQFSDSA-N
IUPAC InChI
InChI=1S/C12H12Cl2O4/c1-6-4-12(17,5-9(15)16)10-8(18-6)3-2-7(13)11(10)14/h2-3,6,17H,4-5H2,1H3,(H,15,16)/t6-,12-/m1/s1
IUPAC Name
Common Name[(2R,4R)-5,6-Dichloro-4-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]aceticacid
Canonical SMILES (Daylight)
OC(=O)C[C@]1(O)C[C@@H](C)Oc2c1c(Cl)c(cc2)Cl
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID157475
ChemSpider ID23160431
ChEMBL ID 69870
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:12:30 (hh:mm:ss)

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