Structure Database (LMSD)

O O
Common Name
(1S)-bornane-2,3-dione
Systematic Name
(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
Synonyms
  • (1S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
LM ID
LMPR0102120033
Formula
C10H14O2
Exact Mass
Calculate m/z
166.09938
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Bicyclic monoterpenoids [PR010212]

String Representations

InChiKey (Click to copy)
VNQXSTWCDUXYEZ-QUBYGPBYSA-N
InChi (Click to copy)
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1
SMILES (Click to copy)
[C@@H]12C(C(=O)[C@](CC1)(C)C2(C)C)=O

References

Other Databases

CHEBI ID
36777
PubChem CID
1549179

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 169.14
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.58
Molar Refractivity 44.63

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Updated at
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