Marvin  02010812552D          

 19 21  0  0  0  0            999 V2000
   -1.3707   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -0.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4871   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.6375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2438    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -1.0125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1852   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    0.2250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8750   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    1.4625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0582    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 15  1  0  0  0  0
  8  3  1  0  0  0  0
 15  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
 10  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
 10  6  1  0  0  0  0
 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 18  1  0  0  0  0
 18 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  1  0  0  0
  4 16  1  1  0  0  0
 18 19  1  0  0  0  0
M  END
> <ID>
CHEBI:48321

> <NAME>
5-(1-hydroxypropan-2-yl)isolongifol-5-ene

> <STAR>
3

> <SYNONYM>
2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propan-1-ol

> <IUPAC_NAME>
2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propan-1-ol

> <FORMULA>
C18H30O

> <MASS>
262.43020

> <MONOISOTOPIC_MASS>
262.22967

> <CHARGE>
0

> <SMILES>
CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1

> <INCHI>
InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-13,19H,6-11H2,1-5H3/t12?,13-,18-/m0/s1

> <INCHIKEY>
MNHPIPXJWPEIDB-UAGUUWOPSA-N

$$$$