C19H20O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LE2Y
FormulaC19H20O5
IUPAC InChI Key
IZOOUGOSLDMECH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20O5/c1-9-11-6-13-14(19(3,4)5)8-23-16(13)10(2)17(11)24-18(22)12(9)7-15(20)21/h6,8H,7H2,1-5H3,(H,20,21)
IUPAC Name
2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820044
ChEMBL ID 2322554
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time4:09:38 (hh:mm:ss)

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