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COCONUT Compound

(-)-Bornesitol

CNP0201870.2 · C7H14O6 · View on COCONUT ↗

2D Structure

Identifiers

Name(-)-Bornesitol
IUPAC Name(1~{R},2~{R},4~{S},5~{R})-6-methoxycyclohexane-1,2,3,4,5-pentol
COCONUT IDCNP0201870.2
CAS484-71-9
InChIKeyDSCFFEYYQKSRSV-AGZHHQKVSA-N
InChIInChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1
SMILESCO[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC7H14O6
Molecular Weight194.18
Exact Mass194.07904
Log P (ALogP)-3.18
TPSA110.38
H-Bond Donors / Acceptors5 / 6
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.30
NP-likeness1.56

Classification

NP PathwayCarbohydrates
NP SuperclassPolyols
NP ClassCyclitols
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Viola odorata as “Viola odorata” in COCONUT

References (6)

  1. 10.1002/JCCS.199900110
  2. 10.1016/0031-9422(95)00121-M
  3. 10.1016/J.CARRES.2005.01.013
  4. 10.1016/S0008-6215(02)00025-3
  5. 10.1016/S0031-9422(97)00766-8
  6. 10.1271/BBB.63.189

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.