2,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one | C16H10O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GB8K
FormulaC16H10O7
IUPAC InChI Key
KEZZRXCUUBOYRH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10O7/c1-21-13-5-12-7(3-10(13)19)15-14(16(20)23-12)6-2-8(17)9(18)4-11(6)22-15/h2-5,17-19H,1H3
IUPAC Name
2,8,9-trihydroxy-3-methoxy-[1]benzoxolo[3,2-c]chromen-6-one
Common Name2,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one
Canonical SMILES (Daylight)
COc1cc2oc(=O)c3c(c2cc1O)oc1c3cc(c(c1)O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231750
ChemSpider ID8262509
ChEMBL ID 99704
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 20:47:13 (hh:mm:ss)

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