C28H30O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2CME
FormulaC28H30O
IUPAC InChI Key
ALFGKDIYERRGHF-YMOPEUHTSA-N
IUPAC InChI
InChI=1S/C28H30O/c1-21-18-27(25-16-10-5-11-17-25)28(29,20-26(21)24-14-8-4-9-15-24)22(2)19-23-12-6-3-7-13-23/h3-18,22,26-27,29H,19-20H2,1-2H3/t22-,26-,27+,28-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C[C@H](c2ccccc2)[C@@](C[C@@H]1c1ccccc1)(O)[C@H](Cc1ccccc1)C
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID1249926
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:04:06 (hh:mm:ss)

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