Structure Database (LMSD)

Systematic Name
(5R,7S)-7-Methyl-1,6-dioxaspiro[4.5]decane
Synonyms
LM ID
LMPK09000009
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
Bactrocera xanthodes (#69619)
Insecta (#50557)
Chemistry of fruit-flies. Spiroacetal-rich secretions in several Bactrocera species from the South-West Pacific region,
J Chem Soc Perkin Trans 1, 1992

String Representations

InChiKey (Click to copy)
XNNASGSBOJGKAZ-DTWKUNHWSA-N
InChi (Click to copy)
InChI=1S/C9H16O2/c1-8-4-2-5-9(11-8)6-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m0/s1
SMILES (Click to copy)
O1[C@@]2(CCC[C@H](C)O2)CCC1

Other Databases

CHEBI ID
195753
PubChem CID
12571167

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
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
9th Sep 2024