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COCONUT Compound

(2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol

CNP0196061.4 · C10H20O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
IUPAC Nametrans-(2~{R},5~{R})-2-(1-hydroxy-1-methyl-ethyl)-5-methyl-cyclohexanol
COCONUT IDCNP0196061.4
InChIKeyLMXFTMYMHGYJEI-ZAZKALAHSA-N
InChIInChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9?/m1/s1
SMILESC[C@@H]1CC[C@@H](C(C)(C)O)C(O)C1

Properties

Molecular FormulaC10H20O2
Molecular Weight172.27
Exact Mass172.14633
Log P (ALogP)1.55
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness1.96

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMenthane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT

References (4)

  1. 10.1021/JF00035A065
  2. 10.1021/NP400872M
  3. 10.1021/jf00035a065
  4. 10.1021/np400872m

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.