1-[(2S,3R)-6-Hydroxy-2-isopropenyl-3-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethanone | C14H16O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZCD5
FormulaC14H16O4
IUPAC InChI Key
PHYSEYYYFQMJGP-UONOGXRCSA-N
IUPAC InChI
InChI=1S/C14H16O4/c1-7(2)13-14(17-4)10-5-9(8(3)15)11(16)6-12(10)18-13/h5-6,13-14,16H,1H2,2-4H3/t13-,14+/m0/s1
IUPAC Name
1-[(2S,3R)-6-hydroxy-3-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
Common Name1-[(2S,3R)-6-Hydroxy-2-isopropenyl-3-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethanone
Canonical SMILES (Daylight)
CO[C@H]1[C@@H](Oc2c1cc(C(=O)C)c(c2)O)C(=C)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275119
ChemSpider ID10243682
ChEMBL ID 459268
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time23:49:07 (hh:mm:ss)

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