(4R,5S,7E,8S,9R)-8-Chloro-7-(2,4-hexadiyn-1-ylidene)-9-hydroxy-1,6-dioxaspiro[4.4]non-2-en-4-ylacetate | C15H13ClO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ANGS
FormulaC15H13ClO5
IUPAC InChI Key
OMTKEJWBQVTEHK-ZLGGFXMGSA-N
IUPAC InChI
InChI=1S/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+/t12-,13-,14+,15-/m1/s1
IUPAC Name
[(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate
Common Name(4R,5S,7E,8S,9R)-8-Chloro-7-(2,4-hexadiyn-1-ylidene)-9-hydroxy-1,6-dioxaspiro[4.4]non-2-en-4-ylacetate
Canonical SMILES (Daylight)
CC#CC#C/C=C\1/O[C@]2([C@H]([C@@H]1Cl)O)OC=C[C@H]2OC(=O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274752
ChemSpider ID9805682
ChEMBL ID 452620
Visibility Public
Molecule Tags

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:47:10 (hh:mm:ss)

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