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Ethyl(3R,4S,5S)-4,5-Epoxy-3-(1-ethyl-propoxy)-cyclohex-1-ene-1-carboxylate
Ethyl(3R,4S,5S)-4,5-Epoxy-3-(1-ethyl-propoxy)-cyclohex-1-ene-1-carboxylate ID: B184431
CAS:204254-96-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:O1[C@H]2[C@@H]1CC(=C[C@H]2OC(CC)CC)C(=O)OCC	
FORMULA: C14H22O4
MASS: 254.3221
EXACT MASS: 254.1518092
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    0.7378     0.0000 
   C   3    0.8885     0.7225     0.0000 
   C   4    1.4544     0.7292     1.2579     0.0000 
   C   5    2.0477     1.4580     1.2642     1.2625     0.0000 
   C   6    1.9880     1.2652     1.4625     0.7267     0.7375     0.0000 
   C   7    1.6194     1.2625     0.7334     1.4580     0.7292     1.2714 
   C   8    2.7677     2.1954     1.9402     1.9358     0.7375     1.2750 
   O   9    1.8665     1.2714     1.9320     0.7375     1.9358     1.2625 
   O  10    3.3034     2.6492     2.5469     2.2068     1.2827     1.4801 
   O  11    3.0846     2.6390     2.2001     2.5375     1.2750     1.9489 
   C  12    2.5894     1.9463     2.5386     1.2807     2.2032     1.4658 
   C  13    3.8236     3.3602     2.9396     3.1966     1.9481     2.5500 
   C  14    3.1089     2.5449     3.1926     1.9493     2.9366     2.1991 
   C  15    2.9180     2.2000     2.6406     1.4709     1.9465     1.2714 
   C  16    4.2505     3.8767     3.3639     3.8083     2.5458     3.2053 
   C  17    2.6776     1.9409     2.2000     1.2724     1.2786     0.7375 
   C  18    3.0694     2.6464     3.3530     2.2063     3.3602     2.6402 

              C   7      C   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2714     0.0000 
   O   9    2.1954     2.5375     0.0000 
   O  10    1.9477     0.7375     2.6505     0.0000 
   O  11    1.4667     0.7396     3.1971     1.2781     0.0000 
   C  12    2.6462     2.6465     0.7375     2.5500     3.3682     0.0000 
   C  13    2.2063     1.2750     3.8125     1.4658     0.7396     3.8873 
   C  14    3.3616     3.3641     1.2735     3.2080     4.0918     0.7334 
   C  15    2.5428     2.2063     1.2652     1.9547     2.9459     0.7262 
   C  16    2.6470     1.9448     4.4616     2.2017     1.2708     4.5870 
   C  17    1.9449     1.4729     1.4621     1.2833     2.2125     1.2667 
   C  18    3.6642     3.8816     1.4688     3.8208     4.5849     1.2708 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5880     0.0000 
   C  15    3.3720     1.2667     0.0000 
   C  16    0.7360     5.2970     4.0956     0.0000 
   C  17    2.6545     1.9384     0.7334     3.3721     0.0000 
   C  18    5.1395     0.7339     1.9358     5.8264     2.5375     0.0000 




ATOMIC CHARGES
   O   1   -0.3504628717
   C   2    0.1735936430
   C   3    0.1496126035
   C   4    0.1663732271
   C   5    0.0540569568
   C   6    0.0075907509
   C   7    0.0648003517
   C   8    0.3370125142
   O   9   -0.3517685100
   O  10   -0.2452603223
   O  11   -0.4456555956
   C  12    0.1156642882
   C  13    0.2088834815
   C  14    0.0295661950
   C  15    0.0295661950
   C  16    0.0512818387
   C  17    0.0025726271
   C  18    0.0025726271


BOND ANGLES
   2    1    3   C3   O3   C3     51.743
   1    2    4   O3   C3   C3    164.941
   1    2    3   O3   C3   C3     74.945
   3    2    4   C3   C3   C3    120.114
   1    3    7   O3   C3   C3    173.574
   1    3    2   O3   C3   C3     53.311
   2    3    7   C3   C3   C3    120.263
   2    4    6   C3   C3   C2    120.680
   2    4    9   C3   C3   O3    120.184
   6    4    9   C2   C3   O3    119.136
   7    5    8   C3   C2   C2    120.184
   6    5    7   C2   C2   C3    120.184
   6    5    8   C2   C2   C2    119.631
   4    6    5   C3   C2   C2    119.136
   3    7    5   C3   C3   C2    119.624
   5    8   10   C2   C2   O2    120.829
   5    8   11   C2   C2   O3    119.350
  10    8   11   O2   C2   O3    119.821
   4    9   12   C3   O3   C3    120.511
   8   11   13   C2   O3   C3    119.069
   9   12   14   O3   C3   C3    119.950
   9   12   15   O3   C3   C3    119.621
  14   12   15   C3   C3   C3    120.429
  11   13   16   O3   C3   C3    118.903
  12   14   18   C3   C3   C3    120.027
  12   15   17   C3   C3   C3    120.429


TORSION ANGLES
   4    2    1    3    179.974
   3    2    1    3      0.026
   7    3    1    2      0.026
   2    3    1    2      0.026
   6    4    2    1    179.974
   6    4    2    3      0.026
   9    4    2    1      0.026
   9    4    2    3    179.974
   8    5    7    3    179.974
   6    5    7    3      0.026
   5    6    4    2      0.026
   5    6    4    9    179.974
   5    7    3    1      0.026
   5    7    3    2      0.026
  10    8    5    7    179.974
  10    8    5    6      0.026
  11    8    5    7      0.026
  11    8    5    6    179.974
   2    4    9   12    179.974
   6    4    9   12      0.026
  13   11    8    5    179.974
  13   11    8   10      0.026
  14   12    9    4    179.974
  15   12    9    4      0.026
  16   13   11    8    179.974
  18   14   12    9      0.026
  18   14   12   15    179.974
  17   15   12    9      0.026
  17   15   12   14    179.974
   1    2    3    1      0.026
   1    2    3    7    179.974
   4    2    3    1    179.974
   4    2    3    7      0.026
   7    5    6    4      0.026
   8    5    6    4    179.974


CHIRAL ATOMS
   8    5    6    4    179.974
   8    5    6    4    179.974
   8    5    6    4    179.974