bmse000498 (1S,2S,5R)-(+)-neomenthol at BMRB

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

cyclohexanol, 5-methyl-2-(1-methylethyl)-; (1S,2S,5R)-2-Isopropyl-5-methylcyclohexanol; (1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol; 2-isopropyl-5-methylcyclohexanol; Menthol; ()-Neomenthol; (+)-Neomenthol

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

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

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

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

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

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

PubChem Substance (SID):   85165280   36883511   24886260
PubChem Compound (CID):   439263
KEGG: Compound ID   C00553
CAS Registry IDs:   89-78-1   15356-60-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 72134_FLUKA   ChEBI CHEBI:15402   LipidMAPS LMPR01020017   ChemSpider 388397   NMRShiftDB 10008950   MMCD cq_00395   MDL MFCD00062980

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.