BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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(1S,2S,5R)-(+)-neomenthol

Graphical representations:

(1S,2S,5R)-(+)-neomenthol image

View large 3D structure

Molecular Formula: C10 H20 O

Natural Isotopic Abundance Mass: 156.2652

Mono-Isotopic Molecular Masses:

  • C12N14: 156.1514152641
  • C13N14: 166.1849636421
  • C12N15: 156.1514152641
  • C13N15: 166.1849636421

InChI String: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1

canonical SMILES: CC1CCC(C(C1)O)C(C)C

isomeric SMILES: C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C

PUBCHEM iupac CAS NAME
(1S,2S,5R)-2-isopropyl-5-methyl-1-cyclohexanol

PUBCHEM iupac NAME
(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac TRADITIONAL NAME
(1S,2S,5R)-2-isopropyl-5-methyl-cyclohexan-1-ol

PUBCHEM iupac SYSTEMATIC NAME
(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexan-1-ol

PubChem Substance (SID):   24701614   24886260   36883511
PubChem Compound (CID):   439263
KEGG: Compound ID   C00553
CAS Registry IDs:   15356-60-2   89-78-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:15402   ChemSpider 388397   LipidMAPS LMPR01020017   MDL MFCD00062980   MMCD cq_00395   NMRShiftDB 10008950   Sigma-Aldrich 72134_FLUKA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773