Marvin  09190713092D          

 12 13  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3000   -0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
  1 10  1  0  0  0  0
  9  5  1  0  0  0  0
  2  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:2866

> <NAME>
ascaridole

> <DEFINITION>
A p-menthane monoterpenoid that is p-menth-2-ene with a peroxy group across position 1 to 4.

> <STAR>
3

> <SYNONYM>
Ascaridole; 1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene; 1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene; 1,4-peroxy-p-menth-2-ene; 1,4-peroxido-p-menthene-2; 1,4-epidioxy-p-menth-2-ene

> <IUPAC_NAME>
4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <FORMULA>
C10H16O2

> <MASS>
168.23284

> <MONOISOTOPIC_MASS>
168.11503

> <CHARGE>
0

> <SMILES>
CC(C)C12CCC(C)(OO1)C=C2

> <INCHI>
InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3

> <INCHIKEY>
MGYMHQJELJYRQS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
121382

> <CAS_REGISTRY_NUMBER>
512-85-6

> <REAXYS_REGISTRY_NUMBER>
121382

> <CHEMIDPLUS>
512-85-6

> <KEGG_COMPOUND_ACCESSION>
C09836

> <KNAPSACK_ACCESSION>
C00003027

> <NIST_CHEMISTRY_WEBBOOK>
512-85-6

> <WIKIPEDIA_ACCESSION>
Ascaridole

> <PUBMED_CITATION>
24184772; 24645715

$$$$