Molecule Editor

Molecule ID: FYI-1006908 Edit

Molecule Structure InChIKey: QKVSBEFUISYFKH-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(O)CCC1C(C)C(O)C(O)CC1(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1006908
FYIcenter.com

 42 42  0  0  0  0  0  0  0  0999 V2000
    3.5943    0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868    6.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    6.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    5.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868    4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5849    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    5.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    4.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    1.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    1.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    6.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    6.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    6.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    7.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    6.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    6.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    6.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    4.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818    3.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    3.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    5.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8932    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7830    3.4587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2766    5.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5849    6.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2  9  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006908-3D
FYIcenter.com

 42 42  0     1  0  0  0  0  0999 V2000
    1.9145   -1.6858    1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -0.6705    0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    1.0284    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.2254    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0013    1.4195    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.1590   -0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4344    0.9834    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.4678    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8750   -0.3253   -0.2490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4389    0.5363   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    1.9911   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    2.5887    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -1.3803   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.5500    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -0.2359   -0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8067   -1.2981    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.0846    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.9255    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    0.8777    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.7723    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -2.3989   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -0.2059   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    1.4915    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    0.6500   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    2.8537   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.2716   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    2.3413   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    2.2516    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.3771    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    3.0548    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.7253   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -1.2521   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.4089   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.6277    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.5279   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -2.4637    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.0614   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093   -0.1749   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033   -1.3391    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -1.0605    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -2.2879   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    1.2028    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2  9  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
$$$$