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COCONUT Compound

trans-Linalool oxide

CNP0293260.3 · C10H18O2 · View on COCONUT ↗

2D Structure

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Identifiers

Nametrans-Linalool oxide
IUPAC Name2-[(2~{S},5~{S})-5-methyl-5-vinyl-tetrahydrofuran-2-yl]propan-2-ol
COCONUT IDCNP0293260.3
CAS11063-78-8, 34995-77-2
InChIKeyBRHDDEIRQPDPMG-WCBMZHEXSA-N
InChIInChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1
SMILESC=C[C@]1(C)CC[C@@H](C(C)(C)O)O1

Properties

Molecular FormulaC10H18O2
Molecular Weight170.25
Exact Mass170.13068
Log P (ALogP)1.88
TPSA29.46
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness3.61

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassTetrahydrofurans
Chemical SubclassTetrahydrofurans

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Cinnamomum verum as “Cinnamomum verum” in COCONUT

References (21)

  1. 10.1002/CBDV.201100039
  2. 10.1002/FFJ.1187
  3. 10.1002/FFJ.1248
  4. 10.1016/0031-9422(94)00332-N
  5. 10.1016/J.CHROMA.2014.10.058
  6. 10.1016/J.INDCROP.2014.11.043
  7. 10.1016/J.PHYTOCHEM.2006.12.009
  8. 10.1016/S0021-9673(01)95036-8
  9. 10.1016/S0031-9422(02)00004-3
  10. 10.1016/S0031-9422(97)00117-9
  11. 10.1016/S0925-5214(02)00250-8
  12. 10.1021/JF00120A008
  13. 10.1021/jf011456i
  14. 10.1080/00021369.1989.10869813
  15. 10.1080/0972060X.2013.813219
  16. 10.1080/0972060X.2014.895210
  17. 10.1080/10412905.2003.9698598
  18. 10.1080/10412905.2010.9700338
  19. 10.1271/BBB1961.47.1841
  20. 10.3136/FSTR.7.200
  21. 10.5935/0103-5053.20160142

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.