C19H20O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UB8L
FormulaC19H20O8
IUPAC InChI Key
BAPCVTZQKDDQAD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20O8/c1-9-6-10(20)14(12(7-9)24-2)17(22)15-13(25-3)8-11(21)18(26-4)16(15)19(23)27-5/h6-8,20-21H,1-5H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(C)cc(c1C(=O)c1c(OC)cc(c(c1C(=O)OC)OC)O)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022682
ChEMBL ID 2397919
Visibility Public
Molecule Tags

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:18:42 (hh:mm:ss)

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