NP-MRD: Showing NP-Card for (r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (NP0270020)

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Record Information

Version

2.0

Created at

2022-09-08 15:41:00 UTC

Updated at

2022-09-08 15:41:00 UTC

NP-MRD ID

NP0270020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

Description

(R)-(3,4-dimethoxyphenyl)[(2S,3R,4S)-3-(4-methoxyphenyl)-4-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. (r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is found in Metasequoia glyptostroboides. Based on a literature review very few articles have been published on (R)-(3,4-dimethoxyphenyl)[(2S,3R,4S)-3-(4-methoxyphenyl)-4-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217412D          

 56 60  0  0  1  0            999 V2000
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0680   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -2.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954   -1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.2569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.7866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -1.2965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -1.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8095    0.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    1.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5949    0.9752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.3183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -4.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -4.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  6  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  2  0  0  0  0
 45 54  1  0  0  0  0
  6 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
    1.4271    2.6444   -4.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.4019   -4.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    1.2126   -2.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -0.0097   -2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -0.1942   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    0.8585   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.7595    1.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2497    0.0897    2.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4664   -0.0929    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.4854    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.2517    2.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    0.2815    1.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0191    0.9901    1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    0.8494    3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.1650    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -1.5038    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -2.7945    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -3.8269    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -3.4888    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -2.1642    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.6038   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    1.8903   -0.5395 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    0.4710   -0.7435 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -0.3097   -0.9784 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.0667    2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -1.3045    1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -0.0278    1.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2668    0.1361    0.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3518   -0.5184   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -1.3844   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5320   -2.0177   -2.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9219   -3.5215   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769   -4.3233   -2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039   -5.6197   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639   -6.1028   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -5.3108    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -4.0485   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -1.5264   -2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -2.1308   -3.9153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -1.5312   -1.9223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -0.1749   -2.8989 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    1.5878    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    2.1018   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    3.4610   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    4.3195    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    5.6606    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6314   -0.8413   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0019    1.8125    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2351    1.3862    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430   -0.1734    3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    1.4320    3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623   -0.7392    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -3.0630    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -4.8634    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -4.2384    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1323   -1.9626    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -0.7989    3.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1477    4.2018    3.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1203    2.9778   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    3.2654   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 55  1  0
 55 56  2  0
  6  7  1  0
  7  8  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
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M  END


  Mrv1652309082217412D          

 56 60  0  0  1  0            999 V2000
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    1.3693   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4888   -1.5291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -1.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8095    0.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    1.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5949    0.9752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    1.3183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -4.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -4.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  6  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  2  0  0  0  0
 45 54  1  0  0  0  0
  6 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1[C@@H](CO[C@@H]1[C@H](OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)C1=CC=C(OC)C(OC)=C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C40H38F6O10/c1-49-28-19-16-24(17-20-28)32-31(55-35(47)37(52-4,39(41,42)43)26-12-8-6-9-13-26)23-54-34(32)33(25-18-21-29(50-2)30(22-25)51-3)56-36(48)38(53-5,40(44,45)46)27-14-10-7-11-15-27/h6-22,31-34H,23H2,1-5H3/t31-,32-,33-,34+,37+,38+/m1/s1

> <INCHI_KEY>
SKICFPNTUBLCSB-MYMHJHFMSA-N

> <FORMULA>
C40H38F6O10

> <MOLECULAR_WEIGHT>
792.724

> <EXACT_MASS>
792.236916402

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01372073211365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-(3,4-dimethoxyphenyl)[(2S,3R,4S)-3-(4-methoxyphenyl)-4-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

> <JCHEM_LOGP>
8.145643151666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6846324567683424

> <JCHEM_POLAR_SURFACE_AREA>
107.98000000000003

> <JCHEM_REFRACTIVITY>
186.77289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(3,4-dimethoxyphenyl)[(2S,3R,4S)-3-(4-methoxyphenyl)-4-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.468   4.505   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.802   3.735   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.091  -2.854   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.053  -3.885   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.267  -5.391   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.518  -3.409   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.994  -4.874   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.500  -5.194   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.982  -2.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.127  -3.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.591  -3.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.912  -1.981   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.767  -0.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.303  -1.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.042  -1.944   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      -0.566  -0.480   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -2.506  -1.468   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       0.423  -2.420   0.000  0.00  0.00           F+0
HETATM   25  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.572  -4.795   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.833  -1.348   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.297  -0.872   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.442  -1.903   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.617   0.634   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.111   0.954   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.635   2.419   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.124   0.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.154   1.459   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.661   1.138   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.136  -0.326   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.106  -1.471   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.600  -1.151   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.938   2.141   0.000  0.00  0.00           C+0
HETATM   42  F   UNK     0       9.258   3.647   0.000  0.00  0.00           F+0
HETATM   43  F   UNK     0      10.444   1.820   0.000  0.00  0.00           F+0
HETATM   44  F   UNK     0       7.431   2.461   0.000  0.00  0.00           F+0
HETATM   45  C   UNK     0       7.657  -3.885   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.266  -4.439   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.946  -5.946   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.090  -6.976   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.555  -6.500   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.481  -6.422   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.161  -7.928   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.305  -8.958   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.337  -5.391   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.468   1.425   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   55                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   21                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   12   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    8   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    7   28                                                  
CONECT   28   27   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35   41                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   32   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   28   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   45                                                       
CONECT   55    6   56                                                       
CONECT   56   55    3                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
(R)-(3,4-Dimethoxyphenyl)[(2S,3R,4S)-3-(4-methoxyphenyl)-4-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid	Generator

Chemical Formula

C₄₀H₃₈F₆O₁₀

Average Mass

792.7240 Da

Monoisotopic Mass

792.23692 Da

IUPAC Name

(R)-(3,4-dimethoxyphenyl)[(2S,3R,4S)-3-(4-methoxyphenyl)-4-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

Traditional Name

(R)-(3,4-dimethoxyphenyl)[(2S,3R,4S)-3-(4-methoxyphenyl)-4-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@H]1[C@@H](CO[C@@H]1[C@H](OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)C1=CC=C(OC)C(OC)=C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C40H38F6O10/c1-49-28-19-16-24(17-20-28)32-31(55-35(47)37(52-4,39(41,42)43)26-12-8-6-9-13-26)23-54-34(32)33(25-18-21-29(50-2)30(22-25)51-3)56-36(48)38(53-5,40(44,45)46)27-14-10-7-11-15-27/h6-22,31-34H,23H2,1-5H3/t31-,32-,33-,34+,37+,38+/m1/s1

InChI Key

SKICFPNTUBLCSB-MYMHJHFMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Metasequoia glyptostroboides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Dimethoxybenzene
O-dimethoxybenzene
Benzylether
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Dicarboxylic acid or derivatives
Oxolane
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl fluoride
Alkyl halide
Hydrocarbon derivative
Organooxygen compound
Organohalogen compound
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.98 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	186.77 m³·mol⁻¹	ChemAxon
Polarizability	74.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26392907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51040686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (NP0270020)

MOL for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D MOL for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D SDF for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D-SDF for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

PDB for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D PDB for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

SMILES for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

INCHI for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

Structure for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)

3D Structure for NP0270020 ((r)-(3,4-dimethoxyphenyl)[(2s,3r,4s)-3-(4-methoxyphenyl)-4-{[(2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}oxolan-2-yl]methyl (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate)