Structure Database (LMSD)

Common Name
2S,5R-chalcogran
Systematic Name
(2S,5R)-2-Ethyl-1,6-dioxaspiro[4.4]nonane
Synonyms
LM ID
LMPK09000004
Status
Active
Exact Mass
Calculate m/z
156.11503
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Other Databases

PubChem CID

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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Created at
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Updated at
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