1,6-Dimethyl-8,9-dihydrophenanthro[1,2-b]furan-10,11-dione | C18H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZJP0
FormulaC18H14O3
IUPAC InChI Key
OYOSADAKNZWZGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3
IUPAC Name
1,6-dimethyl-8,9-dihydronaphtho[8,7-g][1]benzoxole-10,11-dione
Common Name1,6-Dimethyl-8,9-dihydrophenanthro[1,2-b]furan-10,11-dione
Canonical SMILES (Daylight)
Cc1coc2c1C(=O)C(=O)c1c2ccc2C(=CCCc12)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332774
ChemSpider ID94841
ChEMBL ID 1813349
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:25:04 (hh:mm:ss)

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