Ketcher 10261515152D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   12.4105   -6.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4105   -7.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -6.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450   -8.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -6.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -7.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5451   -5.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8115   -8.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8115   -9.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462   -9.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769   -9.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  3  7  1  0     0  0
  6  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  9 11  1  0     0  0
M  END
> <ID>
CHEBI:90075

> <NAME>
rose oxide

> <DEFINITION>
A member of the class of oxanes that is  tetrahydro-2H-pyran which is substituted at positions 2 and 4 by an isoprop-1-enyl group and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (−)-cis- and (−)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics.

> <STAR>
3

> <SYNONYM>
tetrahydro-4-methyl-2-(2-methylprop-1-enyl)pyran; tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran; 4-methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran

> <IUPAC_NAME>
4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran

> <FORMULA>
C10H18O

> <MASS>
154.250

> <MONOISOTOPIC_MASS>
154.13577

> <CHARGE>
0

> <SMILES>
C1COC(CC1C)C=C(C)C

> <INCHI>
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3

> <INCHIKEY>
CZCBTSFUTPZVKJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
16409-43-1

> <REAXYS_REGISTRY_NUMBER>
111348

> <CHEMIDPLUS>
16409-43-1

> <NIST_CHEMISTRY_WEBBOOK>
16409-43-1

> <WIKIPEDIA_ACCESSION>
Rose_oxide

> <AGRICOLA_CITATION>
IND21967175; IND44599794

> <PUBMED_CITATION>
10564036; 18247534; 23122727; 24518327; 25212332; 25911965; 26126958

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