Molecule Editor

Molecule ID: FYI-1015730 Edit

Molecule Structure InChIKey: KBPUBCVJHFXPOC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c1ccc(O)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1015730
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    6.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    6.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13  6  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015730-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
    2.3884   -0.2970   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    1.5258   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -1.1607   -0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.8156    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    0.2088    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    1.1012   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.1395    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.6452   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.7032    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.5956    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.6843    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    0.0551   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -1.1400   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    2.1539   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.8559    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -2.6480    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    0.8942   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.3471    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.9058   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -1.9934    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -1.4551   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    1.0392   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -2.1170    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
$$$$