(+)-Menthol | C10H20O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FZ6C
FormulaC10H20O
IUPAC InChI Key
NOOLISFMXDJSKH-AEJSXWLSSA-N
IUPAC InChI
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
IUPAC Name
(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
Common Name(+)-Menthol
Canonical SMILES (Daylight)
C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID176571
ChemSpider ID145189
ChEMBL ID 41763
Clinial Phase (ChEMBL) 4
Visibility Public
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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 Time4 days, 8:29:43 (hh:mm:ss)

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