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methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate ID: AN-36767
CAS:78086-72-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C(O[C@H]([C@@H]1C)C(=O)OC)(C)C	853434
FORMULA: C8H14O4
MASS: 174.1944
EXACT MASS: 174.0892089
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.6180     0.0000 
   O   3    3.3318     2.0886     0.0000 
   O   4    3.0608     2.6767     1.7321     0.0000 
   C   5    0.9999     1.0000     3.0608     3.3317     0.0000 
   C   6    1.0000     1.6180     2.6767     2.0885     1.6180     0.0000 
   C   7    1.6180     1.0000     1.7321     1.7320     1.6180     0.9999 
   C   8    1.4142     1.9754     4.0554     4.2636     1.0000     2.3495 
   C   9    1.9754     1.4142     3.3986     4.0715     1.0001     2.5876 
   C  10    1.7820     2.5876     3.1718     1.9907     2.5876     1.0000 
   C  11    2.5876     1.7820     1.0000     1.0000     2.5876     1.7821 
   C  12    4.2635     3.0883     0.9999     2.0000     4.0553     3.5128 
   H  13    0.9063     2.1026     3.2937     2.5548     1.8210     0.6200 
   H  14    2.1026     0.9063     1.2583     1.8700     1.8211     1.6153 
   H  15    1.0698     2.1609     4.1575     4.1072     1.1766     2.0692 
   H  16    1.9757     1.9038     3.9571     4.4746     1.1766     2.7749 
   H  17    2.5896     1.9039     3.7294     4.5801     1.6201     3.1982 
   H  18    2.1609     1.0698     2.8655     3.7284     1.1767     2.5417 
   H  19    1.9038     2.5896     4.6733     4.8550     1.6201     2.8852 
   H  20    1.9038     1.9757     4.0469     4.5008     1.1767     2.7437 
   H  21    2.1361     2.5416     2.7094     1.3811     2.7748     1.1765 
   H  22    2.3513     3.1981     3.5861     2.1726     3.1981     1.6200 
   H  23    1.5990     2.7749     3.6809     2.6054     2.5417     1.1767 
   H  24    4.5007     3.1611     1.1766     2.5559     4.1574     3.8473 
   H  25    4.8550     3.7082     1.6200     2.3716     4.6732     4.0686 
   H  26    4.1071     3.1387     1.1766     1.4956     4.0468     3.2630 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5876     0.0000 
   C   9    2.3495     1.1756     0.0000 
   C  10    1.7819     3.1962     3.5740     0.0000 
   C  11    1.0001     3.5741     3.1963     2.1756     0.0000 
   C  12    2.6457     5.0521     4.3870     3.8233     1.7320     0.0000 
   H  13    1.6152     2.3112     2.8208     0.9064     2.3794     4.1110 
   H  14    0.6200     2.8208     2.3112     2.3794     0.9064     2.2405 
   H  15    2.5417     0.6200     1.7163     2.7925     3.5409     5.1344 
   H  16    2.7437     0.7662     0.6201     3.7118     3.6610     4.9531 
   H  17    2.8852     1.6197     0.6201     4.1889     3.6611     4.6890 
   H  18    2.0692     1.7164     0.6200     3.5409     2.7925     3.8376 
   H  19    3.1982     0.6200     1.6197     3.6610     4.1889     5.6707 
   H  20    2.7749     0.6200     0.7662     3.6610     3.7119     5.0452 
   H  21    1.5989     3.5212     3.7118     0.6199     1.7132     3.2740 
   H  22    2.3513     3.7592     4.1888     0.6200     2.5891     4.1272 
   H  23    2.1362     2.9667     3.5409     0.6201     2.7019     4.3915 
   H  24    2.9083     5.1344     4.3479     4.2730     2.1114     0.6200 
   H  25    3.2380     5.6707     5.0022     4.2951     2.2900     0.6200 
   H  26    2.5121     5.0452     4.5117     3.4272     1.5200     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2247     0.0000 
   H  15    1.8866     2.8994     0.0000 
   H  16    2.8768     2.8094     1.3831     0.0000 
   H  17    3.4408     2.7572     2.2177     0.8769     0.0000 
   H  18    2.8993     1.8866     2.1787     1.2400     0.8769     0.0000 
   H  19    2.7571     3.4408     0.8768     1.0475     1.9045     2.2178 
   H  20    2.8094     2.8769     1.2400     0.1723     1.0475     1.3832 
   H  21    1.3750     2.1211     3.1967     3.9434     4.3070     3.5739 
   H  22    1.4481     2.9254     3.3140     4.3070     4.8050     4.1606 
   H  23    0.7218     2.7555     2.4790     3.5740     4.1607     3.6154 
   H  24    4.4616     2.4069     5.2886     4.9427     4.5732     3.7614 
   H  25    4.6538     2.8558     5.7441     5.5714     5.2916     4.4465 
   H  26    3.8294     2.2396     5.0521     5.0404     4.8814     4.0093 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    4.0395     3.9177     0.0000 
   H  22    4.1900     4.2485     0.8768     0.0000 
   H  23    3.3552     3.4966     1.2400     0.8768     0.0000 
   H  24    5.7441     5.0521     3.7580     4.6267     4.8129     0.0000 
   H  25    6.2896     5.6646     3.7173     4.5417     4.8833     0.8769 
   H  26    5.6646     5.1141     2.8434     3.6649     4.0220     1.2400 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3430867079
   O   2   -0.3321823824
   O   3   -0.4660711580
   O   4   -0.2478168099
   C   5    0.1660764666
   C   6    0.0957218272
   C   7    0.1838038188
   C   8   -0.0107699690
   C   9   -0.0107699690
   C  10   -0.0355768278
   C  11    0.3387251293
   C  12    0.0817434077
   H  13    0.0625740324
   H  14    0.0740596138
   H  15    0.0281098187
   H  16    0.0281098187
   H  17    0.0281098187
   H  18    0.0281098187
   H  19    0.0281098187
   H  20    0.0281098187
   H  21    0.0255483819
   H  22    0.0255483819
   H  23    0.0255483819
   H  24    0.0660884900
   H  25    0.0660884900
   H  26    0.0660884900


BOND ANGLES
   5    1    6   C3   O3   C3    108.000
   5    2    7   C3   O3   C3    107.997
  11    3   12   C2   O3   C3    120.000
   1    5    2   O3   C3   O3    108.001
   1    5    8   O3   C3   C3     90.002
   1    5    9   O3   C3   C3    162.002
   2    5    8   O3   C3   C3    161.997
   2    5    9   O3   C3   C3     89.997
   8    5    9   C3   C3   C3     72.000
   1    6    7   O3   C3   C3    108.000
   1    6   10   O3   C3   C3    126.001
   1    6   13   O3   C3   HC     62.997
   7    6   10   C3   C3   C3    125.999
   7    6   13   C3   C3   HC    170.997
  10    6   13   C3   C3   HC     63.004
   2    7    6   O3   C3   C3    108.001
   2    7   11   O3   C3   C2    125.995
   2    7   14   O3   C3   HC     62.999
   6    7   11   C3   C3   C2    126.004
   6    7   14   C3   C3   HC    171.000
  11    7   14   C2   C3   HC     62.996
   5    8   15   C3   C3   HC     89.996
   5    8   19   C3   C3   HC    179.974
   5    8   20   C3   C3   HC     90.001
  15    8   19   HC   C3   HC     90.003
  15    8   20   HC   C3   HC    179.974
  19    8   20   HC   C3   HC     90.000
   5    9   16   C3   C3   HC     89.993
   5    9   17   C3   C3   HC    179.974
   5    9   18   C3   C3   HC     90.000
  16    9   17   HC   C3   HC     90.000
  16    9   18   HC   C3   HC    179.974
  17    9   18   HC   C3   HC     90.007
   6   10   21   C3   C3   HC     89.998
   6   10   22   C3   C3   HC    179.974
   6   10   23   C3   C3   HC     90.004
  21   10   22   HC   C3   HC     90.005
  21   10   23   HC   C3   HC    179.974
  22   10   23   HC   C3   HC     89.993
   3   11    4   O3   C2   O2    120.005
   3   11    7   O3   C2   C3    120.004
   4   11    7   O2   C2   C3    119.992
   3   12   24   O3   C3   HC     90.001
   3   12   25   O3   C3   HC    179.974
   3   12   26   O3   C3   HC     90.002
  24   12   25   HC   C3   HC     90.000
  24   12   26   HC   C3   HC    179.974
  25   12   26   HC   C3   HC     89.997


TORSION ANGLES
   6    1    5    2      0.026
   6    1    5    8    179.974
   6    1    5    9    179.974
   5    1    6    7      0.026
   5    1    6   10    179.974
   5    1    6   13    179.974
   7    2    5    1      0.026
   7    2    5    8    179.974
   7    2    5    9    179.974
   5    2    7    6      0.026
   5    2    7   11    179.974
   5    2    7   14    179.974
  12    3   11    4      0.026
  12    3   11    7    179.974
  11    3   12   24    179.974
  11    3   12   25      0.026
  11    3   12   26      0.026
   1    5    8   15      0.026
   1    5    8   19      0.026
   1    5    8   20    179.974
   2    5    8   15    179.974
   2    5    8   19    179.974
   2    5    8   20      0.026
   9    5    8   15    179.974
   9    5    8   19    179.974
   9    5    8   20      0.026
   1    5    9   16      0.026
   1    5    9   17      0.026
   1    5    9   18    179.974
   2    5    9   16    179.974
   2    5    9   17    179.974
   2    5    9   18      0.026
   8    5    9   16      0.026
   8    5    9   17      0.026
   8    5    9   18    179.974
   1    6    7    2      0.026
   1    6    7   11    179.974
   1    6    7   14      0.026
  10    6    7    2    179.974
  10    6    7   11      0.026
  10    6    7   14    179.974
  13    6    7    2      0.026
  13    6    7   11    179.974
  13    6    7   14      0.026
   1    6   10   21    179.974
   1    6   10   22      0.026
   1    6   10   23      0.026
   7    6   10   21      0.026
   7    6   10   22    179.974
   7    6   10   23    179.974
  13    6   10   21    179.974
  13    6   10   22      0.026
  13    6   10   23      0.026
   2    7   11    3      0.026
   2    7   11    4    179.974
   6    7   11    3    179.974
   6    7   11    4      0.026
  14    7   11    3      0.026
  14    7   11    4    179.974


CHIRAL ATOMS
  14    7   11    4    179.974
  14    7   11    4    179.974