C14H23O5P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S104
FormulaC14H23O5P
IUPAC InChI Key
DIRMEVNJPBGTAP-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C14H23O5P/c1-10(2)18-20(16,19-11(3)4)14(15)12-6-8-13(17-5)9-7-12/h6-11,14-15H,1-5H3/t14-/m0/s1
IUPAC Name
(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methanol
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@H](P(=O)(OC(C)C)OC(C)C)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734327
ChEMBL ID 1703077
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:44:04 (hh:mm:ss)

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