Structure Database (LMSD)

O O
Common Name
6-oxocineole
Systematic Name
(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one
Synonyms
  • (-)-1,3,3-Trimethyl-2-oxabicyclo(2.2.1)octan-6-one
  • (1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one
  • (R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-one
  • 6-Oxocineole
LM ID
LMPR0102090064
Formula
C10H16O2
Exact Mass
Calculate m/z
168.11503
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Menthane monoterpenoids [PR010209]

String Representations

InChiKey (Click to copy)
CCBAAZXPXFYPBE-OIBJUYFYSA-N
InChi (Click to copy)
InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
SMILES (Click to copy)
C1C(=O)[C@@]2(C)CC[C@@H]1C(C)(C)O2

References

Other Databases

KEGG ID
C00848
CHEBI ID
16123
PubChem CID
6857346

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 167.98
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.50
Molar Refractivity 46.94

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Created at
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Updated at
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