C30H18O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I9UE
FormulaC30H18O8
IUPAC InChI Key
WZJKASXTOXHOAC-POURPWNDSA-N
IUPAC InChI
InChI=1S/C30H18O8/c31-16-2-4-19-25(10-16)36-13-21(28(19)34)15-1-6-24-22(9-15)30(8-7-18(33)12-27(30)38-24)23-14-37-26-11-17(32)3-5-20(26)29(23)35/h1-11,13-14,27,31-32H,12H2/t27-,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)[C@]1(C=CC(=O)C[C@H]1O2)c1coc2c(c1=O)ccc(c2)O
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID569450
Visibility Public
Molecule Tags

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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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Current Processing StateCompleted
Total Processing Time0:03:03 (hh:mm:ss)

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