3,8,9-Trihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one | C15H8O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8ITT
FormulaC15H8O6
IUPAC InChI Key
QDAPIVLPJVTIAZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H8O6/c16-6-1-2-7-11(3-6)21-15(19)13-8-4-9(17)10(18)5-12(8)20-14(7)13/h1-5,16-18H
IUPAC Name
3,8,9-trihydroxy-[1]benzoxolo[3,2-c]chromen-6-one
Common Name3,8,9-Trihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
Canonical SMILES (Daylight)
Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID141389
ChemSpider ID10523335
ChEMBL ID 97050
Visibility Public
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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 Time4 days, 17:52:43 (hh:mm:ss)

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