2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one | C18H16O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)55TL
FormulaC18H16O8
IUPAC InChI Key
BYWLLSQTJBXAPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Common Name2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one
Canonical SMILES (Daylight)
COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID249635
ChemSpider ID4444285
ChEMBL ID 491366
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 Time17:43:07 (hh:mm:ss)

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