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
3D model of (+)-alpha-thujone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
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
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
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
Admin
Created at
31st Jul 2024
Updated at
31st Jul 2024