Structure Database (LMSD)

Systematic Name
2-Propyl-1,7-dioxaspiro[5.5]undecane
Synonyms
LM ID
LMPK09000030
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Andrena wilkella (#205204)
Insecta (#50557)
Spiroketals in the Mandibular Glands of Andrena Bees,
Naturwissenschaften, 1980

String Representations

InChiKey (Click to copy)
YXQHYQQMZIVOTI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-2-6-11-7-5-9-12(14-11)8-3-4-10-13-12/h11H,2-10H2,1H3
SMILES (Click to copy)
O1C2(CCCCO2)CCCC1CCC

Other Databases

CHEBI ID
179196
PubChem CID
14729906

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 209.02
Topological Polar Surface Area 22.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.11
Molar Refractivity 57.68

Admin

Created at
-
Updated at
1st Dec 2025