NP-MRD: Showing NP-Card for 7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+ (NP0039458)

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Record Information

Version

2.0

Created at

2021-06-20 21:53:03 UTC

Updated at

2021-06-30 00:12:48 UTC

NP-MRD ID

NP0039458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+

Provided By

JEOL Database JEOL Logo

Description

7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+ is found in Galipea panamensis. 7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+ was first documented in 2010 (Arango, V., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123533D          

 44 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123533D          

 44 47  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0039458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])C1=C2OC(=O)C([H])=C([H])C2=C([H])C([H])=C1OC([H])([H])[C@@]1([H])OC1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O5/c1-10(2)16-18(23-16)15-12(21-9-13-19(3,4)24-13)7-5-11-6-8-14(20)22-17(11)15/h5-8,13,16,18H,1,9H2,2-4H3/t13-,16-,18+/m1/s1

> <INCHI_KEY>
UGERORSNMILQIE-QBIMZIAESA-N

> <FORMULA>
C19H20O5

> <MOLECULAR_WEIGHT>
328.364

> <EXACT_MASS>
328.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.29458219791333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2S,3R)-3-(prop-1-en-2-yl)oxiran-2-yl]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.962503689000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9047945582851207

> <JCHEM_POLAR_SURFACE_AREA>
60.59

> <JCHEM_REFRACTIVITY>
88.19669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2S,3R)-3-(prop-1-en-2-yl)oxiran-2-yl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0464   -0.0336   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.3629   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -0.2322   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    1.4225   -1.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8406    1.6264   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.1135   -1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4864   -0.2919   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -0.7946    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0515    1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.3711    2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.7990    3.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2131    0.4892    4.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    1.3287    4.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6312    0.6949    4.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    2.7477    4.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -2.0926    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -2.9376   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.4741   -2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -3.3127   -3.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -2.8250   -4.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.4495   -4.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -1.0314   -5.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -0.6652   -3.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -1.1666   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.3997   -3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.7994   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -0.8155    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.8986   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    0.5581    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    2.3283   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.8250   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.2012    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.7148    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    1.4882    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.0959    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.9053    5.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -0.3929    4.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    3.1220    4.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    3.3959    3.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    2.8375    5.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -2.4398    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -3.9425   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -4.3295   -3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -3.4207   -5.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  8  7  1  0
  6  4  1  0
  7 24  2  0
  6  5  1  0
  4  5  1  0
 16  8  2  0
  4  2  1  0
 18 17  2  0
  2  1  2  3
 17 16  1  0
  2  3  1  0
 18 19  1  0
  9 10  1  0
 24 23  1  0
 10 11  1  0
 23 21  1  0
 11 13  1  0
 21 20  1  0
 21 22  2  0
 20 19  2  0
 13 12  1  0
 11 12  1  0
 18 24  1  0
 13 14  1  6
  8  9  1  0
 13 15  1  0
 16 41  1  0
 17 42  1  0
 20 44  1  0
 19 43  1  0
  6 31  1  6
  4 30  1  6
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  6
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  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      -3.046  -0.034  -2.657  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.570   0.363  -1.464  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.120  -0.232  -0.195  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.550   1.423  -1.310  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.841   1.626  -0.084  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.064   1.113  -1.183  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.486  -0.292  -1.067  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.051  -0.795   0.120  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.183   0.052   1.194  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.383  -0.371   2.304  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.195   0.799   3.212  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.213   0.489   4.614  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.277   1.329   4.136  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.631   0.695   4.194  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.185   2.748   4.604  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.574  -2.093   0.202  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.530  -2.938  -0.906  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.997  -2.474  -2.106  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.953  -3.313  -3.294  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.452  -2.825  -4.433  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.059  -1.450  -4.543  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.518  -1.031  -5.600  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.012  -0.665  -3.402  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.503  -1.167  -2.170  0.00  0.00           C+0
HETATM   25  H   UNK     0      -2.677   0.400  -3.583  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.811  -0.799  -2.744  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.351  -0.816   0.319  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.969  -0.899  -0.385  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.468   0.558   0.479  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.806   2.328  -1.854  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.608   1.825  -1.655  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.877  -1.201   2.821  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.604  -0.715   1.970  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.553   1.488   2.841  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.268   1.096   3.399  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.113   0.905   5.154  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.593  -0.393   4.083  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.156   3.122   4.576  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.796   3.396   3.968  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.545   2.837   5.634  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.037  -2.440   1.122  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.937  -3.942  -0.825  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.326  -4.330  -3.238  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.400  -3.421  -5.336  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   27   28   29                                             
CONECT    4    6    5    2   30                                             
CONECT    5    6    4                                                       
CONECT    6    7    4    5   31                                             
CONECT    7    6    8   24                                                  
CONECT    8    7   16    9                                                  
CONECT    9   10    8                                                       
CONECT   10    9   11   32   33                                             
CONECT   11   10   13   12   34                                             
CONECT   12   13   11                                                       
CONECT   13   11   12   14   15                                             
CONECT   14   13   35   36   37                                             
CONECT   15   13   38   39   40                                             
CONECT   16    8   17   41                                                  
CONECT   17   18   16   42                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   43                                                  
CONECT   20   21   19   44                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24    7   23   18                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0464   -0.0336   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.3629   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -0.2322   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    1.4225   -1.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8406    1.6264   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    1.1135   -1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4864   -0.2919   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -0.7946    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0515    1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.3711    2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.7990    3.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2131    0.4892    4.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    1.3287    4.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6312    0.6949    4.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    2.7477    4.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -2.0926    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -2.9376   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.4741   -2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -3.3127   -3.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -2.8250   -4.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.4495   -4.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -1.0314   -5.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -0.6652   -3.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -1.1666   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.3997   -3.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.7994   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -0.8155    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.8986   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    0.5581    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    2.3283   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.8250   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.2012    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.7148    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    1.4882    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.0959    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.9053    5.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -0.3929    4.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    3.1220    4.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    3.3959    3.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    2.8375    5.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -2.4398    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -3.9425   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -4.3295   -3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -3.4207   -5.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  8  7  1  0
  6  4  1  0
  7 24  2  0
  6  5  1  0
  4  5  1  0
 16  8  2  0
  4  2  1  0
 18 17  2  0
  2  1  2  3
 17 16  1  0
  2  3  1  0
 18 19  1  0
  9 10  1  0
 24 23  1  0
 10 11  1  0
 23 21  1  0
 11 13  1  0
 21 20  1  0
 21 22  2  0
 20 19  2  0
 13 12  1  0
 11 12  1  0
 18 24  1  0
 13 14  1  6
  8  9  1  0
 13 15  1  0
 16 41  1  0
 17 42  1  0
 20 44  1  0
 19 43  1  0
  6 31  1  6
  4 30  1  6
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  6
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₅

Average Mass

328.3640 Da

Monoisotopic Mass

328.13107 Da

IUPAC Name

7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2S,3R)-3-(prop-1-en-2-yl)oxiran-2-yl]-2H-chromen-2-one

Traditional Name

7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2S,3R)-3-(prop-1-en-2-yl)oxiran-2-yl]chromen-2-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])[H])[C@@]1([H])O[C@@]1([H])C1=C2OC(=O)C([H])=C([H])C2=C([H])C([H])=C1OC([H])([H])[C@@]1([H])OC1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H20O5/c1-10(2)16-18(23-16)15-12(21-9-13-19(3,4)24-13)7-5-11-6-8-14(20)22-17(11)15/h5-8,13,16,18H,1,9H2,2-4H3/t13-,16-,18+/m1/s1

InChI Key

UGERORSNMILQIE-QBIMZIAESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Galipea panamensis	JEOL database	Arango, V., et al, J. Nat. Prod. 73, 1012 (2010)

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	3.02	ALOGPS
logP	2.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.2 m³·mol⁻¹	ChemAxon
Polarizability	34.29 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	No	ChemAxon

External Links

Not Available

References

General References

Arango, V., et al. (2010). Arango, V., et al, J. Nat. Prod. 73, 1012 (2010). J. Nat. Prod..

Showing NP-Card for 7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+ (NP0039458)

MOL for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

3D MOL for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

3D SDF for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

3D-SDF for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

PDB for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

3D PDB for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

SMILES for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

INCHI for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

Structure for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

3D Structure for NP0039458 (7-{[(2R*)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R*,3R*)-3-isopropenyloxir+)

Showing NP-Card for 7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+ (NP0039458)

MOL for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

3D MOL for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

3D SDF for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

3D-SDF for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

PDB for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

3D PDB for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

SMILES for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

INCHI for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

Structure for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)

3D Structure for NP0039458 (7-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-8-[(2R,3R*)-3-isopropenyloxir+)