2-Hydroxy-6-[(4R)-4-hydroxy-2-methyl-5-oxo-1-cyclopenten-1-yl]-4-methoxybenzoicacid | C14H14O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2VYF
FormulaC14H14O6
IUPAC InChI Key
KZPGRZQYEBJXQJ-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C14H14O6/c1-6-3-10(16)13(17)11(6)8-4-7(20-2)5-9(15)12(8)14(18)19/h4-5,10,15-16H,3H2,1-2H3,(H,18,19)/t10-/m1/s1
IUPAC Name
Common Name2-Hydroxy-6-[(4R)-4-hydroxy-2-methyl-5-oxo-1-cyclopenten-1-yl]-4-methoxybenzoicacid
Canonical SMILES (Daylight)
COc1cc(O)c(c(c1)C1=C(C)C[C@H](C1=O)O)C(=O)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275147
ChemSpider ID24718261
ChEMBL ID 519395
Visibility Public
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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 day, 7:12:14 (hh:mm:ss)

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