C15H14O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J8N7
FormulaC15H14O8
IUPAC InChI Key
BPCVJZWGQUHURM-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C15H14O8/c1-15(21-2)4-9-7(5-22-15)11(17)6-3-8(16)12(18)10(14(19)20)13(6)23-9/h3,16,18H,4-5H2,1-2H3,(H,19,20)/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@]1(C)OCc2c(C1)oc1c(c2=O)cc(c(c1C(=O)O)O)O
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID2022394
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 Time6:27:55 (hh:mm:ss)

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