Structure Database (LMSD)

Common Name
(+)-alpha-thujone
Systematic Name
(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one (1R,4S,5S)-thujan-3-one
Synonyms
  • (1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
LM ID
LMPR0102120050
Formula
Exact Mass
Calculate m/z
152.120115
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Salvia officinalis (#38868)
Magnoliopsida (#3398)
Detection of the Previously Unobserved Stereoisomers of Thujone in the Essential Oil and Consumable Products of Sage (Salvia officinalis L.) Using Headspace Solid-Phase Microextraction-Gas Chromatography-Mass Spectrometry.,
J Agric Food Chem, 2016
Pubmed ID: 27181395

String Representations

InChiKey (Click to copy)
USMNOWBWPHYOEA-OYNCUSHFSA-N
InChi (Click to copy)
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1
SMILES (Click to copy)
[C@H]1(C(=O)C[C@@]2(C(C)C)C[C@@]12[H])C

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 2
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 162.99
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 2.26
Molar Refractivity 44.17

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Created at
31st Jul 2024
Updated at
31st Jul 2024