C16H18O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V2AJ
FormulaC16H18O9
IUPAC InChI Key
CWVRJTMFETXNAD-KFUKKDEASA-N
IUPAC InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14+,16+/m1/s1
IUPAC Name
(1S,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Common Name
Canonical SMILES (Daylight)
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719565
ChEMBL ID 1332980
Visibility Public
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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 Time2:53:58 (hh:mm:ss)

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