NP-MRD: Showing NP-Card for (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate (NP0281761)

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Record Information

Version

2.0

Created at

2022-09-09 08:18:48 UTC

Updated at

2022-09-09 08:18:49 UTC

NP-MRD ID

NP0281761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate

Description

(2-{4-Methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513062D          

 26 28  0  0  0  0            999 V2000
    1.3677   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    0.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -1.7252    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.2699    4.5712   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    3.2100   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    2.9537   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.7105   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    0.5938   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.7222   -0.5350 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1889   -0.9036   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -0.7792   -1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.0535   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.1556   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.2640   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -1.4663   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570   -1.7951   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3983   -0.9087    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    0.2959    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    0.6277    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -1.9863   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.4224    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    0.8556    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -0.1596    1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -0.3796    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546    0.3817   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -1.3804    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -1.2290    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -2.7980    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    2.1397    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    5.3321   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    4.7359   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    4.8309    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    3.7862   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.5683   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.2796   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -1.9556   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.1591   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -2.7465   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484   -1.1327    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    0.9905    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.5739    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -2.1313    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -2.9136   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.1951    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -0.1547    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -1.8771    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -1.3834   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -3.4590    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -2.9778    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -3.0837    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    2.2768    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 25  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  1  0
 19 26  2  0
 26  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
  5 19  1  0
 18  6  1  0
 16 11  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 23 41  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
M  END


  Mrv1533004241513062D          

 26 28  0  0  0  0            999 V2000
    1.3677   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    0.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -1.7252    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1=CC(C)=CC=C1C1(COC(=O)C2=CC=CC=C2)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-14(2)19(22)26-18-11-15(3)9-10-17(18)21(13-25-21)12-24-20(23)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3

> <INCHI_KEY>
FJLQUQYSVZGXDR-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.402

> <EXACT_MASS>
354.146723808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.72275113837577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.830435718333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253323481202332

> <JCHEM_POLAR_SURFACE_AREA>
65.13

> <JCHEM_REFRACTIVITY>
96.70520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.553  -5.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.106  -4.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.074  -5.973   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.839  -3.467   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.018  -2.477   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.609  -2.940   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.876  -1.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.304  -0.434   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.036   1.083   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.216   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.411   1.610   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.591   0.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.323  -0.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.503  -1.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.683  -0.897   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.415   0.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.595   1.610   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.327   3.126   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.042   1.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.309  -0.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.757  -0.960   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.936   0.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.669   1.546   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.222   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.733  -3.220   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.273  -3.220   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   25   26                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   14   26                                                       
CONECT   26   25   14                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoic acid	Generator

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.4020 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate

Traditional Name

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1=CC(C)=CC=C1C1(COC(=O)C2=CC=CC=C2)CO1

InChI Identifier

InChI=1S/C21H22O5/c1-14(2)19(22)26-18-11-15(3)9-10-17(18)21(13-25-21)12-24-20(23)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3

InChI Key

FJLQUQYSVZGXDR-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Phenol ester
Phenoxy compound
Benzoyl
Toluene
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	4.27	ALOGPS
logP	4.83	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.71 m³·mol⁻¹	ChemAxon
Polarizability	37.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate (NP0281761)

MOL for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

3D MOL for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

3D SDF for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

3D-SDF for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

PDB for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

3D PDB for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

SMILES for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

INCHI for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

Structure for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)

3D Structure for NP0281761 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl benzoate)