Structure database (LMSD)

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LM IDLMPK09000005
Common Name-
Systematic Name(3R,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane
Synonyms-
Exact Mass
172.1099 (neutral)    Calculate m/z:
FormulaC9H16O3
CategoryPolyketides [PK]
Main ClassPolyether antibiotics [PK09]
Sub Class-
PubChem CID13160035
InChIKeyPSXHJXYOZUWYQY-BDAKNGLRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C9H16O3/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h8,10H,1-7H2/t8-,9+/m1/s1
SMILESO1[C@@]2(CCCCO2)CC[C@@H](O)C1
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms12Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
165.91Topological Polar
Surface Area
42.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.20Molar
Refractivity
45.73