Structure Database (LMSD)

Systematic Name
(3R,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane
Synonyms
LM ID
LMPK09000005
Formula
C9H16O3
Exact Mass
Calculate m/z
172.109945
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 oleae (#104688)
Insecta (#50557)
Absolute stereochemistry of the 1,7-dioxaspiro[5.5]undecanols in fruit-fly species, including the olive-fly,
J Chem Soc Chem Commun, 1992

String Representations

InChiKey (Click to copy)
PSXHJXYOZUWYQY-BDAKNGLRSA-N
InChi (Click to copy)
InChI=1S/C9H16O3/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h8,10H,1-7H2/t8-,9+/m1/s1
SMILES (Click to copy)
O1[C@@]2(CCCCO2)CC[C@@H](O)C1

Other Databases

CHEBI ID
179512
PubChem CID
13160035

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 165.91
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.20
Molar Refractivity 45.73

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Created at
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Updated at
9th Sep 2024