(1S,3R,3aR,4E,5R,7aR)-4-Ethylidene-5-(1,3,3-trimethylcyclohexyl)octahydro-2-benzofuran-1,3-diyldiacetate | C23H36O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S0H6
FormulaC23H36O5
IUPAC InChI Key
OPYIJBCSSUHECU-QQPZZRCZSA-N
IUPAC InChI
InChI=1S/C23H36O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,17-21H,8-13H2,1-6H3/b16-7+/t17-,18+,19+,20-,21+,23+/m1/s1
IUPAC Name
[(1R,3S,3aR,6R,7E,7aR)-3-acetyloxy-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,4,5,6,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
Common Name(1S,3R,3aR,4E,5R,7aR)-4-Ethylidene-5-(1,3,3-trimethylcyclohexyl)octahydro-2-benzofuran-1,3-diyldiacetate
Canonical SMILES (Daylight)
C/C=C\1/[C@@H]2[C@@H](OC(=O)C)O[C@H]([C@@H]2CC[C@@H]1[C@@]1(C)CCCC(C1)(C)C)OC(=O)C
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID335244
ChemSpider ID10471145
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Current Processing StateCompleted
Total Processing Time0:09:54 (hh:mm:ss)

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