Structure Database (LMSD)

Common Name
2S,5R-chalcogran
Systematic Name
(2S,5R)-2-Ethyl-1,6-dioxaspiro[4.4]nonane
Synonyms
LM ID
LMPK09000004
Formula
C9H16O2
Exact Mass
Calculate m/z
156.11503
Status
Active
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
Pityogenes (#102855)
Insecta (#50557)
Aggregation pheromones of bark beetles, Pityogenes quadridens and P. bidentatus, colonizing Scotch pine: olfactory avoidance of interspecific mating and competition,
Chemoecology, 2013

String Representations

InChiKey (Click to copy)
DCWKALWZHORJAO-BDAKNGLRSA-N
InChi (Click to copy)
InChI=1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m1/s1
SMILES (Click to copy)
C1[C@@]2(O[C@@](CC)([H])CC2)OCC1

Other Databases

CHEBI ID
195754
PubChem CID
11116298

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 157.12
Topological Polar Surface Area 22.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.94
Molar Refractivity 43.83

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Updated at
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