Molecule FYI-1010608

A

Molecule Summary:

ID: FYI-1010608
Names:
InChIKey: BKQDAYJDEPCXCF-UHFFFAOYSA-N
SMILES: O=C2CCCCC(=O)OCCCCOC(=O)c1ccc(cc1)C(=O)OOCCCCO2

Received at FYIcenter.com on: 2024-06-26

Molecule ID: FYI-1010608 Edit

Molecule Structure InChIKey: BKQDAYJDEPCXCF-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2CCCCC(=O)OCCCCOC(=O)c1ccc(cc1)C(=O)OOCCCCO2

Download SDF Download SVG Structure in 2D SDF:

FYI-1010608
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
   27.8859    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  1 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010608-3D
FYIcenter.com

 59 60  0  0  0  0  0  0  0  0999 V2000
    6.5324   -2.8509   -2.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -2.4236   -1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342   -3.2775   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642   -4.5768   -2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619   -4.6949   -3.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351   -4.2203   -4.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -2.8585   -5.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739   -2.7355   -5.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -1.7636   -4.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5674   -1.8102   -3.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8011   -0.6696   -3.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525   -1.0354   -2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1341    0.1610   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1906    0.1166   -0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5087    1.2493    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5340    1.2509    1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6074    2.4716    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855    3.3269    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9053    4.4189    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273    4.6444    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188    3.9058   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5929    2.8444   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    5.6310    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0538    6.7571    1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    5.2071    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    3.7467    1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885    3.2593    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565    1.7703    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    0.9577   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468   -0.5751   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6267   -1.1959   -0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944   -3.6706   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968   -2.6234   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681   -5.1946   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8296   -5.1336   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484   -5.7713   -3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -4.3563   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -4.9536   -5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3379   -1.8862   -4.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8709   -1.2623   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320   -1.9237   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    0.3059   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3890    0.9492   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6013    3.1525    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0798    5.0538    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310    4.1046   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3750    2.3389   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 17 22  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 59  1  0  0  0  0
M  END
$$$$

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