(6S,8aS)-5,5,8a-Trimethyl-1,2,3,5,6,7,8,8a-octahydro-6-isoquinolinol | C12H21NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1TA0
FormulaC12H21NO
IUPAC InChI Key
DXCNJPUVXKPFQG-CMPLNLGQSA-N
IUPAC InChI
InChI=1S/C12H21NO/c1-11(2)9-5-7-13-8-12(9,3)6-4-10(11)14/h5,10,13-14H,4,6-8H2,1-3H3/t10-,12+/m0/s1
IUPAC Name
(6S,8aS)-5,5,8a-trimethyl-1,2,3,6,7,8-hexahydroisoquinolin-6-ol
Common Name(6S,8aS)-5,5,8a-Trimethyl-1,2,3,5,6,7,8,8a-octahydro-6-isoquinolinol
Canonical SMILES (Daylight)
C[C@@]12CC[C@@H](C(C2=CCNC1)(C)C)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307166
ChemSpider ID8901854
ChEMBL ID 75563
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time21:12:35 (hh:mm:ss)

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