C16H16O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LPSS
FormulaC16H16O4
IUPAC InChI Key
UPAKHQWBZFCLMG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16O4/c1-8-5-14(17)20-15-9(2)16-12(6-11(8)15)13(7-18-4)10(3)19-16/h5-6H,7H2,1-4H3
IUPAC Name
3-(methoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
Common Name
Canonical SMILES (Daylight)
COCc1c(C)oc2c1cc1c(C)cc(=O)oc1c2C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355888
ChEMBL ID 141099
Visibility Public
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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 Time1 day, 7:42:30 (hh:mm:ss)

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