Structure Database (LMSD)

Systematic Name
(2S,4R,6R,8S)-2,4,8-Trimethyl-1,7-dioxaspiro-[5.5]undecane
Synonyms
LM ID
LMPK09000015
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Polyether antibiotics [PK09]

String Representations

InChiKey (Click to copy)
GQFXONDLLBLIDP-NOOOWODRSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-9-7-11(3)14-12(8-9)6-4-5-10(2)13-12/h9-11H,4-8H2,1-3H3/t9-,10+,11+,12-/m1/s1
SMILES (Click to copy)
O1[C@]2(CCC[C@H](C)O2)C[C@H](C)C[C@@H]1C

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
179193
PubChem CID
10442731

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 209.02
Topological Polar Surface Area 22.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.97
Molar Refractivity 57.61

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Created at
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Updated at
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