
 Grundmann's ketone

 51 52  0  0  0  0  0  0  0  0999 V2000
    6.8989   -3.3268   -1.5484 C   0  0  0  0  0
    6.1952   -2.1771   -0.8225 C   0  0  0  0  0
    5.9432   -2.5714    0.6350 C   0  0  0  0  0
    7.0276   -0.8847   -0.9555 C   0  0  0  0  0
    6.3624    0.3326   -0.3068 C   0  0  0  0  0
    7.2015    1.6103   -0.4711 C   0  0  0  0  0
    6.5029    2.8659    0.1119 C   0  0  0  0  0
    6.3824    2.7164    1.6429 C   0  0  0  0  0
    7.2506    4.1843   -0.2593 C   0  0  0  0  0
    6.7171    5.4041    0.5145 C   0  0  0  0  0
    7.2505    6.5945   -0.2505 C   0  0  0  0  0
    6.9894    6.2071   -1.6963 C   0  0  0  0  0
    7.2641    4.6700   -1.7690 C   0  0  0  0  0
    8.6698    4.4242   -2.3688 C   0  0  0  0  0
    8.8910    5.0456   -3.7494 C   0  0  0  0  0
    8.2173    6.3935   -3.9599 C   0  0  0  0  0
    7.8263    7.0404   -2.6540 C   0  0  0  0  0
    8.0719    8.2280   -2.4361 O   0  0  0  0  0
    6.1761    4.0285   -2.6508 C   0  0  0  0  0
    7.0492   -3.0860   -2.6058 H   0  0  0  0  0
    6.3012   -4.2428   -1.4972 H   0  0  0  0  0
    7.8776   -3.5363   -1.1039 H   0  0  0  0  0
    5.2227   -2.0197   -1.3054 H   0  0  0  0  0
    6.8804   -2.6271    1.1995 H   0  0  0  0  0
    5.4528   -3.5492    0.6968 H   0  0  0  0  0
    5.2852   -1.8533    1.1338 H   0  0  0  0  0
    7.1891   -0.6752   -2.0203 H   0  0  0  0  0
    8.0188   -1.0372   -0.5097 H   0  0  0  0  0
    6.2213    0.1283    0.7572 H   0  0  0  0  0
    5.3703    0.4852   -0.7484 H   0  0  0  0  0
    7.4142    1.7438   -1.5333 H   0  0  0  0  0
    8.1738    1.4716    0.0181 H   0  0  0  0  0
    5.4810    2.9176   -0.2822 H   0  0  0  0  0
    7.3704    2.6400    2.1082 H   0  0  0  0  0
    5.8058    1.8302    1.9204 H   0  0  0  0  0
    5.8546    3.5608    2.0950 H   0  0  0  0  0
    8.2933    4.0523    0.0675 H   0  0  0  0  0
    5.6203    5.4158    0.5155 H   0  0  0  0  0
    7.0660    5.4244    1.5515 H   0  0  0  0  0
    6.7383    7.5205    0.0281 H   0  0  0  0  0
    8.3216    6.7327   -0.0579 H   0  0  0  0  0
    5.9371    6.4132   -1.9341 H   0  0  0  0  0
    9.4265    4.8479   -1.6939 H   0  0  0  0  0
    8.8867    3.3507   -2.4219 H   0  0  0  0  0
    9.9726    5.1534   -3.9081 H   0  0  0  0  0
    8.5494    4.3539   -4.5282 H   0  0  0  0  0
    7.3098    6.2854   -4.5607 H   0  0  0  0  0
    8.8857    7.0655   -4.5080 H   0  0  0  0  0
    6.3736    2.9743   -2.8578 H   0  0  0  0  0
    6.0989    4.5236   -3.6242 H   0  0  0  0  0
    5.1884    4.1060   -2.1833 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  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
M  END

>  <Chemical Name>
Grundmann's ketone

>  <PubChem CID>
10587733

>  <Formula>
C18H32O

>  <Molecular Weight>
264.453000

>  <IUPAC Name>
(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(C)CCCC(C)C1CCC2C1(CCCC2=O)C

>  <Isomeric SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=O)C

>  <InChI Std. ID>
InChI=1S/C18H32O/c1-13(2)7-5-8-14(3)15-10-11-16-17(19)9-6-12-18(15,16)4/h13-16H,5-12H2,1-4H3/t14-,15-,16+,18-/m1/s1

>  <InChI Key>
ATMUYWZMPLKPEJ-XLMAVXFVSA-N

