C16H22O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LTPP
FormulaC16H22O5
IUPAC InChI Key
LTMRUZPHHJEICJ-QXSJWSMHSA-N
IUPAC InChI
InChI=1S/C16H22O5/c17-7-5-13-9-14(18)15(19)16(21-13)10-12-4-2-1-3-11(12)6-8-20-16/h1-4,13-15,17-19H,5-10H2/t13-,14+,15-,16+/m1/s1
IUPAC Name
(2S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-3-benzoxepine-2,2'-oxane]-3',4'-diol
Common Name
Canonical SMILES (Daylight)
OCC[C@@H]1C[C@H](O)[C@H]([C@]2(O1)OCCc1c(C2)cccc1)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719486
ChEMBL ID 1331340
Visibility Public
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Format

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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 Time1:38:21 (hh:mm:ss)

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