Molecule FYI-1014261

A

Molecule Summary:

ID: FYI-1014261
Names:
InChIKey: RFSFMWVKRRKARY-UHFFFAOYSA-N
SMILES: CC(C)(CO)COC(=O)c1ccc(C(=O)OCCCO)cc1

Received at FYIcenter.com on: 2025-03-17

Molecule ID: FYI-1014261 Edit

Molecule Structure InChIKey: RFSFMWVKRRKARY-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(CO)COC(=O)c1ccc(C(=O)OCCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1014261
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.1473    7.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    6.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    7.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    7.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    3.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    4.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    5.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    0.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7185    0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420    1.1679    0.0000 C   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  2  0  0  0  0
  7  6  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
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 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014261-3D
FYIcenter.com

 44 44  0  0  0  0  0  0  0  0999 V2000
    2.4856    3.7852   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    2.9477   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    3.8945    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    2.2253   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    3.1262   -0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    1.8464    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    2.3345    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    2.2499    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    2.0842    2.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    2.3344    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    1.9996    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6734    2.0455    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883    2.4372    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8555    2.6319    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    3.4904    1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4329    1.7776    0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    2.1114    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403    1.8111    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9311    0.3341    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9621    0.1279    2.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989    2.7628    2.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012    2.6984    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    4.5456   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    3.1535   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    4.3076   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8063    3.3484    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8509    1.5512   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    3.5679    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    1.1833   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    1.2111    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    1.6985   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923    1.8018   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8082    3.1689   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9817    1.5362   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6619    2.3780    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8129    2.1537    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1629   -0.2697    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9944   -0.0287    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7935    0.4645    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2477    3.0753    3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    2.9437    3.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

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2025-04-11, 1423👍, 0💬