Structure database (LMSD)

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LM IDLMPR0102120039
Common Name(+)-β-thujone
Systematic Name(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one (1S,4S,5R)-thujan-
3-one
Synonyms(+)-3-thujone;(+)-isothujone;(1S,4S,5R)-(+)-3-thujanone;(1S,4S,5R)-1-isopropyl-
4-methylbicyclo[3.1.0]hexan-3-one;[1S-(1α,4β,5α)]-4-methyl-1-(1-methylethyl)
bicyclo[3.1.0]hexan-3-one; β-thujone; d-β-thujone; d-isothujone; trans-
thujone
Exact Mass
152.1201 (neutral)    Calculate m/z:
FormulaC10H16O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Bicyclic monoterpenoids [PR010212]
PubChem CID91456
HMDB IDHMDB0036113
CHEBI ID50045
InChIKeyUSMNOWBWPHYOEA-XKSSXDPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[C@H]1(C(=O)C[C@]2(C(C)C)C[C@]12[H])C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
162.99Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.26Molar
Refractivity
44.17