Structure database (LMSD)

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LM IDLMPR0102120040
Common Name(-)-β-thujone
Systematic Name(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one (1R,4R,5S)-thujan-
3-one
Synonyms(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
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 CID6553876
HMDB IDHMDB0036114
CHEBI ID50046
InChIKeyUSMNOWBWPHYOEA-KHQFGBGNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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-/m1/s1
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SMILES
[C@@H]1(C(=O)C[C@@]2(C(C)C)C[C@@]12[H])C
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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