Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07040127
Common Name10-methyl-6R-undecanolide
Systematic Name10-methyl-6R-undecanolide
Synonyms-
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassLactones [FA0704]
AbbrevFA 12:1
PubChem CID10104200
InChIKeyUBMFFGFEUOLSRP-LLVKDONJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H22O2/c1-10(2)6-5-8-11-7-3-4-9-12(13)14-11/h10-11H,3-9H2,1-2H3/t11-/m1/s1
Click to highlight InChI
SMILES
C1CC(=O)O[C@@H](CCCC(C)C)CC1
Click to highlight SMILES
StatusActive
ReferencesNovel caprolactones from a marine streptomycete
J Nat Prod
DOI: 10.1021/np030321z
PMID: 15043417
Calculated physicochemical properties (?):
 Heavy Atoms14Rings1Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
218.74Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.58Molar
Refractivity
57.55