
 O-1602

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.4507    0.3855    0.9318 C   0  0  0  0  0
    2.8236    0.1117    0.3879 C   0  0  0  0  0
    3.4511    0.9881   -0.4170 C   0  0  0  0  0
    4.8549    0.7880   -0.9578 C   0  0  0  0  0
    5.6339   -0.2348   -0.0598 C   0  0  0  0  0
    4.8237   -1.5157    0.1998 C   0  0  0  0  0
    3.4452   -1.2058    0.8038 C   0  0  0  0  0
    7.1014   -0.4487   -0.4238 C   0  0  0  0  0
    7.5694   -1.5224   -1.0813 C   0  0  0  0  0
    8.0535    0.6022    0.0919 C   0  0  0  0  0
    4.8480    0.5950   -2.4877 C   0  0  0  0  0
    4.1481   -0.4486   -3.1355 C   0  0  0  0  0
    4.1627   -0.6207   -4.5211 C   0  0  0  0  0
    4.8429    0.2781   -5.3156 C   0  0  0  0  0
    5.5208    1.3418   -4.7389 C   0  0  0  0  0
    5.5276    1.5185   -3.3370 C   0  0  0  0  0
    6.2763    2.7191   -2.8157 C   0  0  0  0  0
    4.7988    0.1027   -6.6661 O   0  0  0  0  0
    3.3421   -1.3431   -2.4896 O   0  0  0  0  0
    1.4508    0.3047    2.0235 H   0  0  0  0  0
    0.7316   -0.3337    0.5272 H   0  0  0  0  0
    1.1017    1.3919    0.6759 H   0  0  0  0  0
    2.9639    1.9222   -0.6981 H   0  0  0  0  0
    5.3478    1.7436   -0.7467 H   0  0  0  0  0
    5.6787    0.2332    0.9393 H   0  0  0  0  0
    5.3641   -2.1710    0.8957 H   0  0  0  0  0
    4.7090   -2.1025   -0.7151 H   0  0  0  0  0
    3.5406   -1.2021    1.8965 H   0  0  0  0  0
    2.7626   -2.0266    0.5489 H   0  0  0  0  0
    6.9160   -2.3093   -1.4452 H   0  0  0  0  0
    8.6298   -1.6483   -1.2800 H   0  0  0  0  0
    7.8100    1.5843   -0.3190 H   0  0  0  0  0
    9.0944    0.3819   -0.1656 H   0  0  0  0  0
    7.9922    0.6659    1.1838 H   0  0  0  0  0
    3.6101   -1.4387   -4.9742 H   0  0  0  0  0
    6.0448    2.0520   -5.3735 H   0  0  0  0  0
    7.1726    2.4026   -2.2786 H   0  0  0  0  0
    5.6374    3.3282   -2.1692 H   0  0  0  0  0
    6.6018    3.3751   -3.6309 H   0  0  0  0  0
    5.2866    0.8264   -7.0897 H   0  0  0  0  0
    2.8379   -0.8411   -1.8301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
M  END

>  <Chemical Name>
O-1602

>  <PubChem CID>
45073499

>  <Formula>
C17H22O2

>  <Molecular Weight>
258.361000

>  <IUPAC Name>
5-methyl-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2C)O)O

>  <Isomeric SMILES>
CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2C)O)O

>  <InChI Std. ID>
InChI=1S/C17H22O2/c1-10(2)14-6-5-11(3)7-15(14)17-12(4)8-13(18)9-16(17)19/h7-9,14-15,18-19H,1,5-6H2,2-4H3/t14-,15+/m0/s1

>  <InChI Key>
KDZOUSULXZNDJH-LSDHHAIUSA-N

