NP-MRD: Showing NP-Card for 1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate (NP0173522)

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Record Information

Version

2.0

Created at

2022-09-03 10:40:30 UTC

Updated at

2022-09-03 10:40:30 UTC

NP-MRD ID

NP0173522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate

Description

1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate is found in Cynodon dactylon.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212402D          

 44 46  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2978   -1.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1228   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.1064    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1167    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1311   -1.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6939   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.5353    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7564   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  7 15  1  0  0  0  0
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 25 28  2  0  0  0  0
 16 28  1  0  0  0  0
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  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
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 32 33  1  0  0  0  0
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 33 36  1  0  0  0  0
  5 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
M  END

     RDKit          3D

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M  END


  Mrv1652309032212402D          

 44 46  0  0  1  0            999 V2000
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2978   -1.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1228   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.1064    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1167    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6939   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.5353    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -3.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 16 28  1  0  0  0  0
 15 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  5 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
M  END
> <DATABASE_ID>
NP0173522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O[Si](C)(C)C)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(=O)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O8Si4/c1-35-25-19-21(15-17-23(25)37-41(3,4)5)27-29(31(33)39-43(9,10)11)28(30(27)32(34)40-44(12,13)14)22-16-18-24(26(20-22)36-2)38-42(6,7)8/h15-20,27-30H,1-14H3/t27-,28-,29-,30-

> <INCHI_KEY>
QWBLGDARZQUVPF-DANJKSSVSA-N

> <FORMULA>
C32H52O8Si4

> <MOLECULAR_WEIGHT>
677.1

> <EXACT_MASS>
676.273924774

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.92227347630191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-ditrimethylsilyl (1R,2R,3S,4S)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
8.224

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.21246008073836

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
162.13639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-ditrimethylsilyl (1R,2R,3S,4S)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.423  -3.399   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.963  -3.399   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.733  -4.733   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.733  -2.065   0.000  0.00  0.00           O+0
HETATM   11 Si   UNK     0       6.273  -2.065   0.000  0.00  0.00          Si+0
HETATM   12  C   UNK     0       6.273  -3.605   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.273  -0.525   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.813  -2.065   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -4.488   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -6.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -8.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -9.108   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -10.648   0.000  0.00  0.00           O+0
HETATM   21 Si   UNK     0       0.000 -11.418   0.000  0.00  0.00          Si+0
HETATM   22  C   UNK     0      -1.334 -12.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.770 -12.752   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770 -10.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -8.338   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -9.108   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  -8.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -6.798   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.245  -3.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.295  -3.399   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.065  -2.065   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.065  -4.733   0.000  0.00  0.00           O+0
HETATM   33 Si   UNK     0      -3.605  -4.733   0.000  0.00  0.00          Si+0
HETATM   34  C   UNK     0      -3.605  -3.193   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.605  -6.273   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.145  -4.733   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41 Si   UNK     0       0.000   4.620   0.000  0.00  0.00          Si+0
HETATM   42  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    7   16   29                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   19   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   16                                                       
CONECT   29   15    6   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37    5   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₈Si₄

Average Mass

677.1000 Da

Monoisotopic Mass

676.27392 Da

IUPAC Name

1,3-ditrimethylsilyl (1R,2R,3S,4S)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate

Traditional Name

1,3-ditrimethylsilyl (1R,2R,3S,4S)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O[Si](C)(C)C)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(=O)O[Si](C)(C)C

InChI Identifier

InChI=1S/C32H52O8Si4/c1-35-25-19-21(15-17-23(25)37-41(3,4)5)27-29(31(33)39-43(9,10)11)28(30(27)32(34)40-44(12,13)14)22-16-18-24(26(20-22)36-2)38-42(6,7)8/h15-20,27-30H,1-14H3/t27-,28-,29-,30-

InChI Key

QWBLGDARZQUVPF-DANJKSSVSA-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
Cynodon dactylon	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	6.92	ALOGPS
logP	8.22	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	162.14 m³·mol⁻¹	ChemAxon
Polarizability	71.92 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate (NP0173522)

MOL for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

3D MOL for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

3D SDF for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

3D-SDF for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

PDB for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

3D PDB for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

SMILES for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

INCHI for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

Structure for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)

3D Structure for NP0173522 (1,3-ditrimethylsilyl (1r,2r,3s,4s)-2,4-bis({3-methoxy-4-[(trimethylsilyl)oxy]phenyl})cyclobutane-1,3-dicarboxylate)