(6aS,11aS)-6a,11a-Dihydro-6H-[1]benzofuro[3,2-c]chromene | C15H12O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LIGA
FormulaC15H12O2
IUPAC InChI Key
LZEPVVDVBJUKSG-IUODEOHRSA-N
IUPAC InChI
InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2/t12-,15-/m1/s1
IUPAC Name
(6aS,11aS)-6a,11a-dihydro-6H-[1]benzoxolo[3,2-c]chromene
Common Name(6aS,11aS)-6a,11a-Dihydro-6H-[1]benzofuro[3,2-c]chromene
Canonical SMILES (Daylight)
c1ccc2c(c1)[C@H]1Oc3c([C@H]1CO2)cccc3
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151347
ChemSpider ID9054072
ChEMBL ID 1928604
Visibility Public
Molecule Tags

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time15:03:12 (hh:mm:ss)

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