NP-MRD: Showing NP-Card for N-tert-butyl egonolcarbamate (NP0036233)

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Record Information

Version

2.0

Created at

2021-06-20 19:27:39 UTC

Updated at

2021-06-30 00:07:47 UTC

NP-MRD ID

NP0036233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-tert-butyl egonolcarbamate

Provided By

JEOL Database JEOL Logo

Description

N-Tertbutylegonolcarbamate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. N-tert-butyl egonolcarbamate is found in Styrax agrestis. N-tert-butyl egonolcarbamate was first documented in 2011 (Liu, J., et al.). Based on a literature review very few articles have been published on N-Tertbutylegonolcarbamate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121273D          

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  Mrv1652306202121273D          

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   -3.5550   -0.8827   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -1.7242   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -1.8893    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    1.8941    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    4.0946    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    5.0436    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    3.9857   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    4.8389    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.7378    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0966   -1.4059    6.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -0.5984    4.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.1089    4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    3.8373   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    2.2984   -4.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.7964   -3.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -3.1808   -5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    0.9991   -6.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -2.1725   -9.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -1.2448   -9.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 25 26  2  0  0  0  0
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 25 24  1  0  0  0  0
 18 17  1  0  0  0  0
 31 30  1  0  0  0  0
 30 20  1  0  0  0  0
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 19 18  1  0  0  0  0
 24 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 25  1  0  0  0  0
 17  5  2  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 18 31  2  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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  4  3  2  0  0  0  0
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  3 31  1  0  0  0  0
 13 14  1  0  0  0  0
 22 23  1  0  0  0  0
 15 13  1  0  0  0  0
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 13 16  1  0  0  0  0
  4 35  1  0  0  0  0
 17 52  1  0  0  0  0
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  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
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  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
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 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)OC([H])([H])C([H])([H])C([H])([H])C1=C([H])C2=C(OC(=C2[H])C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])C(OC([H])([H])[H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO6/c1-24(2,3)25-23(26)28-9-5-6-15-10-17-13-19(31-22(17)21(11-15)27-4)16-7-8-18-20(12-16)30-14-29-18/h7-8,10-13H,5-6,9,14H2,1-4H3,(H,25,26)

> <INCHI_KEY>
AGHIJSNQKYIZPO-UHFFFAOYSA-N

> <FORMULA>
C24H27NO6

> <MOLECULAR_WEIGHT>
425.481

> <EXACT_MASS>
425.183837593

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.140912767428304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl N-tert-butylcarbamate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.516253597

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.686658133992154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9549460332789304

> <JCHEM_POLAR_SURFACE_AREA>
79.16000000000001

> <JCHEM_REFRACTIVITY>
114.84530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl N-tert-butylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
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   -3.2942   -2.2704   -5.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.8532   -7.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.7014   -7.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    0.0988   -6.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -0.4671   -8.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4734    0.9618   -1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4514    2.7378    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.8026    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    2.4825    4.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.4682    7.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    1.2848    6.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    2.1465    7.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.1441    5.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    1.5160    6.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -0.1311    7.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -1.4059    6.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -0.5984    4.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.1089    4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    3.8373   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    2.2984   -4.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0371   -2.1725   -9.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -1.2448   -9.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 25  1  0
 17  5  2  0
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  6  7  1  0
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  9 10  1  0
 20 21  1  0
 10 12  1  0
  4  3  2  0
 10 11  2  0
 21 22  2  0
 12 13  1  0
  3 31  1  0
 13 14  1  0
 22 23  1  0
 15 13  1  0
 23 24  2  0
 13 16  1  0
  4 35  1  0
 17 52  1  0
 19 53  1  0
  6 36  1  0
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 22 54  1  0
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 14 45  1  0
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 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.729  -1.192  -0.330  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.189  -0.083   0.377  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.570   0.885  -0.395  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.969   1.926   0.329  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.302   2.987  -0.304  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.343   4.075   0.521  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.869   3.958   0.606  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.357   2.707   1.334  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.804   2.684   2.656  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.158   1.598   3.387  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.909   0.713   3.010  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.536   1.669   4.594  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.634   0.682   5.672  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.770   1.170   6.848  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.085   0.544   6.159  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.101  -0.684   5.210  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.223   3.023  -1.707  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.821   1.995  -2.458  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.943   1.709  -3.845  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.657   0.532  -3.954  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.115  -0.287  -5.075  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.850  -1.478  -4.857  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.294  -2.270  -5.923  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.991  -1.853  -7.198  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.279  -0.701  -7.428  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.830   0.099  -6.396  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.086  -0.467  -8.754  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.759  -1.606  -9.331  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.337  -2.490  -8.348  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.978   0.082  -2.705  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.473   0.962  -1.791  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.555  -0.883  -0.977  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.952  -1.724  -0.889  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.136  -1.889   0.409  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.023   1.894   1.416  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.094   4.095   1.527  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.085   5.044   0.074  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.311   3.986  -0.397  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.237   4.839   1.147  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.451   2.738   1.402  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.063   1.803   0.789  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.948   2.482   4.712  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.803   0.468   7.689  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.279   1.285   6.548  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.112   2.147   7.211  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.741   0.144   5.379  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.492   1.516   6.461  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.151  -0.131   7.019  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.097  -1.406   6.035  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.076  -0.598   4.831  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.711  -1.109   4.407  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.290   3.837  -2.212  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.554   2.298  -4.662  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.083  -1.796  -3.843  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.857  -3.181  -5.749  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.271   0.999  -6.625  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.037  -2.172  -9.931  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.557  -1.245  -9.990  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   31                                                  
CONECT    4    5    3   35                                                  
CONECT    5    4   17    6                                                  
CONECT    6    5    7   36   37                                             
CONECT    7    8    6   38   39                                             
CONECT    8    7    9   40   41                                             
CONECT    9    8   10                                                       
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13   42                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13   43   44   45                                             
CONECT   15   13   46   47   48                                             
CONECT   16   13   49   50   51                                             
CONECT   17   18    5   52                                                  
CONECT   18   17   19   31                                                  
CONECT   19   20   18   53                                                  
CONECT   20   30   19   21                                                  
CONECT   21   26   20   22                                                  
CONECT   22   21   23   54                                                  
CONECT   23   22   24   55                                                  
CONECT   24   25   29   23                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   21   56                                                  
CONECT   27   28   25                                                       
CONECT   28   29   27   57   58                                             
CONECT   29   24   28                                                       
CONECT   30   31   20                                                       
CONECT   31   30   18    3                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
   -2.7287   -1.1920   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.0832    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.8851   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.9264    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    2.9867   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    4.0750    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    3.9576    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    2.7065    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.6838    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    1.5977    3.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.7128    3.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    1.6693    4.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.6820    5.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    1.1701    6.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.5443    6.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -0.6836    5.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    3.0235   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    1.9948   -2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    1.7088   -3.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    0.5318   -3.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -0.2867   -5.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.4775   -4.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.2704   -5.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -1.8532   -7.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.7014   -7.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    0.0988   -6.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -0.4671   -8.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -1.6060   -9.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -2.4896   -8.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.0817   -2.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.9618   -1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -0.8827   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -1.7242   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -1.8893    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    1.8941    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    4.0946    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    5.0436    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    3.9857   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    4.8389    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.7378    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.8026    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    2.4825    4.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.4682    7.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    1.2848    6.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    2.1465    7.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.1441    5.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    1.5160    6.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -0.1311    7.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -1.4059    6.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -0.5984    4.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.1089    4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    3.8373   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    2.2984   -4.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.7964   -3.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -3.1808   -5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    0.9991   -6.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -2.1725   -9.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -1.2448   -9.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 25 26  2  0
 26 21  1  0
 25 24  1  0
 18 17  1  0
 31 30  1  0
 30 20  1  0
 20 19  2  0
 19 18  1  0
 24 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
 17  5  2  0
  3  2  1  0
  5  6  1  0
  2  1  1  0
 18 31  2  0
  7  8  1  0
  6  7  1  0
  8  9  1  0
  9 10  1  0
 20 21  1  0
 10 12  1  0
  4  3  2  0
 10 11  2  0
 21 22  2  0
 12 13  1  0
  3 31  1  0
 13 14  1  0
 22 23  1  0
 15 13  1  0
 23 24  2  0
 13 16  1  0
  4 35  1  0
 17 52  1  0
 19 53  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
N-Tertbutylegonolcarbamic acid	Generator

Chemical Formula

C₂₄H₂₇NO₆

Average Mass

425.4810 Da

Monoisotopic Mass

425.18384 Da

IUPAC Name

3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl N-tert-butylcarbamate

Traditional Name

3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl N-tert-butylcarbamate

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)OC([H])([H])C([H])([H])C([H])([H])C1=C([H])C2=C(OC(=C2[H])C2=C([H])C([H])=C3OC([H])([H])OC3=C2[H])C(OC([H])([H])[H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H27NO6/c1-24(2,3)25-23(26)28-9-5-6-15-10-17-13-19(31-22(17)21(11-15)27-4)16-7-8-18-20(12-16)30-14-29-18/h7-8,10-13H,5-6,9,14H2,1-4H3,(H,25,26)

InChI Key

AGHIJSNQKYIZPO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Styrax agrestis	JEOL database	Liu, J., et al, J. Nat. Prod. 74, 2081 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Benzenoid
Furan
Heteroaromatic compound
Carbamic acid ester
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.54	ALOGPS
logP	4.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.16 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.85 m³·mol⁻¹	ChemAxon
Polarizability	47.14 Å³	ChemAxon
Number of Rings	4	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

26616833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56600672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, J., et al. (2011). Liu, J., et al, J. Nat. Prod. 74, 2081 (2011). J. Nat. Prod..

Showing NP-Card for N-tert-butyl egonolcarbamate (NP0036233)

MOL for NP0036233 (N-tert-butyl egonolcarbamate)

3D MOL for NP0036233 (N-tert-butyl egonolcarbamate)

3D SDF for NP0036233 (N-tert-butyl egonolcarbamate)

3D-SDF for NP0036233 (N-tert-butyl egonolcarbamate)

PDB for NP0036233 (N-tert-butyl egonolcarbamate)

3D PDB for NP0036233 (N-tert-butyl egonolcarbamate)

SMILES for NP0036233 (N-tert-butyl egonolcarbamate)

INCHI for NP0036233 (N-tert-butyl egonolcarbamate)

Structure for NP0036233 (N-tert-butyl egonolcarbamate)

3D Structure for NP0036233 (N-tert-butyl egonolcarbamate)