C14H18O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SUPX
FormulaC14H18O4
IUPAC InChI Key
UBXXQJONERHQJF-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C14H18O4/c1-6-7(2)12-9(8(3)11(6)15)10(13(16)17)14(4,5)18-12/h10,15H,1-5H3,(H,16,17)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1c2c(OC1(C)C)c(C)c(c(c2C)O)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355911
ChEMBL ID 141290
Visibility Public
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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time22:26:09 (hh:mm:ss)

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