Ketcher 01201609192D 1   1.00000     0.00000     0

 12 13  0     1  0            999 V2000
   20.5717   -5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171   -6.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171   -7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5717   -7.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4261   -7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4261   -6.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5717   -4.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5717   -8.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4261   -9.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171   -9.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2805   -5.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9945   -6.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  4  3  1  0     0  0
  4  5  1  0     0  0
  6  5  1  0     0  0
  1  7  1  0     0  0
  4  8  1  0     0  0
  8  9  1  0     0  0
  8 10  1  0     0  0
  6 11  1  1     0  0
  1 12  1  1     0  0
  4 12  1  1     0  0
M  END
> <ID>
CHEBI:90956

> <NAME>
2-exo-hydroxy-1,4-cineole

> <DEFINITION>
A cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).

> <STAR>
3

> <SYNONYM>
2-exo-hydroxy-1,4-cineole

> <IUPAC_NAME>
(1R,2S,4S)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol

> <FORMULA>
C10H18O2

> <MASS>
170.249

> <MONOISOTOPIC_MASS>
170.13068

> <CHARGE>
0

> <SMILES>
[C@]12(CC[C@](C[C@@H]1O)(C(C)C)O2)C

> <INCHI>
InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1

> <INCHIKEY>
IFQZADDJTDGGCP-AEJSXWLSSA-N

> <REAXYS_REGISTRY_NUMBER>
5241415

> <PUBMED_CITATION>
11695850

$$$$