(6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromene-3,4-diol | C16H12O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MH8T
FormulaC16H12O6
IUPAC InChI Key
GGIPOZCJJKKBBV-VFZGTOFNSA-N
IUPAC InChI
InChI=1S/C16H12O6/c17-10-2-1-7-15-9(5-19-16(7)14(10)18)8-3-12-13(21-6-20-12)4-11(8)22-15/h1-4,9,15,17-18H,5-6H2/t9-,15-/m0/s1
IUPAC Name
Common Name(6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromene-3,4-diol
Canonical SMILES (Daylight)
Oc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274415
ChemSpider ID9646925
ChEMBL ID 490702
Visibility Public
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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 Time2 days, 2:27:13 (hh:mm:ss)

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