|
Menu

COCONUT Compound

5157-89-1

CNP0201633.3 · C12H22O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5157-89-1
IUPAC Name[(1~{S},2~{R},5~{S})-2-isopropyl-5-methyl-cyclohexyl] acetate
COCONUT IDCNP0201633.3
InChIKeyXHXUANMFYXWVNG-WCQGTBRESA-N
InChIInChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1
SMILESCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C

Properties

Molecular FormulaC12H22O2
Molecular Weight198.31
Exact Mass198.16198
Log P (ALogP)3.01
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness1.54

Classification

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

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Mentha piperita as “Mentha Piperita; Mentha piperita L.” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT

References (20)

  1. 10.1002/FFJ.2730100408
  2. 10.1002/OMS.1210190505
  3. 10.1006/FSTL.1996.0194
  4. 10.1007/BF02901380
  5. 10.1016/0378-8741(91)90063-J
  6. 10.1016/S0031-9422(01)00313-2
  7. 10.1016/S0091-3057(01)00543-3
  8. 10.1021/JF00037A027
  9. 10.1021/JF60201A021
  10. 10.1021/JF950653C
  11. 10.1055/S-2003-39704
  12. 10.1055/S-2006-957965
  13. 10.1055/S-2006-961452
  14. 10.1055/S-2006-962093
  15. 10.1080/10412905.1991.9697930
  16. 10.1080/10412905.1992.9698111
  17. 10.1080/10412905.1993.9698164
  18. 10.1080/10412905.1995.9698515
  19. 10.1080/10412905.1996.9701043
  20. 10.1271/BBB1961.52.2961

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.