
 Vetiverol

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.6591   -0.0080    0.2929 C   0  0  0  0  0
    3.1410   -0.1519   -0.1354 C   0  0  0  0  0
    3.2783   -1.5711   -0.7584 C   0  0  0  0  0
    4.7065   -2.0834   -1.0372 C   0  0  0  0  0
    5.3510   -1.1687   -2.0472 C   0  0  0  0  0
    5.7992    0.0379   -1.6447 C   0  0  0  0  0
    4.8366    1.1748   -1.8755 C   0  0  0  0  0
    3.5116    1.0782   -1.0299 C   0  0  0  0  0
    3.5277    2.3768   -0.2021 C   0  0  0  0  0
    4.1435    3.3290   -1.1725 C   0  0  0  0  0
    3.5907    4.4697   -1.6473 C   0  0  0  0  0
    4.2259    5.3065   -2.7247 C   0  0  0  0  0
    2.2432    4.9890   -1.2112 C   0  0  0  0  0
    5.3629    2.6196   -1.6973 C   0  0  0  0  0
    6.9949    0.2143   -0.7612 C   0  0  0  0  0
    5.4463   -2.1906    0.1696 O   0  0  0  0  0
    1.4774    0.9102    0.8550 H   0  0  0  0  0
    1.3507   -0.8385    0.9342 H   0  0  0  0  0
    0.9969   -0.0011   -0.5852 H   0  0  0  0  0
    3.7404   -0.1138    0.7785 H   0  0  0  0  0
    2.8204   -2.2865   -0.0613 H   0  0  0  0  0
    2.6849   -1.6135   -1.6810 H   0  0  0  0  0
    4.6498   -3.0918   -1.4631 H   0  0  0  0  0
    4.6892   -1.1749   -2.9217 H   0  0  0  0  0
    4.5310    1.1146   -2.9330 H   0  0  0  0  0
    2.6967    1.1789   -1.7671 H   0  0  0  0  0
    4.1723    2.2722    0.6849 H   0  0  0  0  0
    2.5327    2.6507    0.1464 H   0  0  0  0  0
    5.2881    5.0990   -2.8619 H   0  0  0  0  0
    4.1461    6.3728   -2.4729 H   0  0  0  0  0
    3.7109    5.1400   -3.6761 H   0  0  0  0  0
    1.8211    4.4693   -0.3501 H   0  0  0  0  0
    1.5307    4.8928   -2.0363 H   0  0  0  0  0
    2.3134    6.0486   -0.9310 H   0  0  0  0  0
    6.1614    2.6934   -0.9487 H   0  0  0  0  0
    5.7475    3.0028   -2.6434 H   0  0  0  0  0
    7.7051    0.9045   -1.2335 H   0  0  0  0  0
    7.5330   -0.7282   -0.6170 H   0  0  0  0  0
    6.7178    0.6075    0.2168 H   0  0  0  0  0
    5.4665   -1.3115    0.5843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
M  END

>  <Chemical Name>
Vetiverol

>  <PubChem CID>
101549

>  <Formula>
C15H24O

>  <Molecular Weight>
220.356000

>  <IUPAC Name>
4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)O

>  <Isomeric SMILES>
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)O

>  <InChI Std. ID>
InChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,11,13-16H,6-8H2,1-4H3

>  <InChI Key>
INIOTLARNNSXAE-UHFFFAOYSA-N

