(2R)-2-Isopropyl-7H-furo[3,2-g]chromene-3,7(2H)-dione | C14H12O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B9FR
FormulaC14H12O4
IUPAC InChI Key
PYTXVUBIYABGPG-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C14H12O4/c1-7(2)14-13(16)9-5-8-3-4-12(15)17-10(8)6-11(9)18-14/h3-7,14H,1-2H3/t14-/m1/s1
IUPAC Name
(2R)-2-propan-2-ylfuro[4,5-g]chromene-3,7-dione
Common Name(2R)-2-Isopropyl-7H-furo[3,2-g]chromene-3,7(2H)-dione
Canonical SMILES (Daylight)
CC([C@H]1Oc2c(C1=O)cc1c(c2)oc(=O)cc1)C
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID167902
ChemSpider ID590172
ChEMBL ID 1608510
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:51:13 (hh:mm:ss)

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