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COCONUT Compound

3033-23-6

CNP0197945.4 · C10H18O · View on COCONUT ↗

2D Structure

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Identifiers

Name3033-23-6
IUPAC Name(2~{S},4~{R})-4-methyl-2-(2-methylprop-1-enyl)tetrahydropyran
COCONUT IDCNP0197945.4
CAS3033-23-6
InChIKeyCZCBTSFUTPZVKJ-NXEZZACHSA-N
InChIInChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1
SMILESCC(C)=C[C@@H]1C[C@H](C)CCO1

Properties

Molecular FormulaC10H18O
Molecular Weight154.25
Exact Mass154.13577
Log P (ALogP)2.77
TPSA9.23
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness2.34

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassOxanes
Chemical SubclassOxanes

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT

References (14)

  1. 10.1016/S0031-9422(00)94541-2
  2. 10.1021/JF00059A031
  3. 10.1080/10412905.1990.9697827
  4. 10.1080/10412905.1991.9697930
  5. 10.1080/10412905.1991.9697952
  6. 10.1080/10412905.1991.9697953
  7. 10.1080/10412905.1992.9698083
  8. 10.1080/10412905.1993.9698209
  9. 10.1080/10412905.1993.9698254
  10. 10.1080/10412905.1995.9698472
  11. 10.1080/10412905.2001.9699592
  12. 10.1080/10412905.2010.9700338
  13. 10.1111/J.1600-0536.1991.TB01726.X
  14. 10.1246/BCSJ.56.3477

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.