10-Ethyl-4,6-dioxo-4H,6H-pyrano[3,2-g]chromene-2,8-dicarboxylicacid | C16H10O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WI9Z
FormulaC16H10O8
IUPAC InChI Key
XGVPUSUULCNCAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10O8/c1-2-6-13-7(9(17)4-11(23-13)15(19)20)3-8-10(18)5-12(16(21)22)24-14(6)8/h3-5H,2H2,1H3,(H,19,20)(H,21,22)
IUPAC Name
Common Name10-Ethyl-4,6-dioxo-4H,6H-pyrano[3,2-g]chromene-2,8-dicarboxylicacid
Canonical SMILES (Daylight)
CCc1c2oc(cc(=O)c2cc2c1oc(cc2=O)C(=O)O)C(=O)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298744
ChemSpider ID34221188
ChEMBL ID 3307051
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
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Data

Current Processing StateCompleted
Total Processing Time2 days, 14:44:14 (hh:mm:ss)

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