Structure Database (LMSD)
Systematic Name
(3R,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
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
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
J Chem Soc Chem Commun, 1992
DOI:
10.1039/C39920001457
Other Databases
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
Admin
Created at
-
Updated at
9th Sep 2024