NP-MRD: Showing NP-Card for 5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol (NP0301173)

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Record Information

Version

2.0

Created at

2022-09-10 13:58:24 UTC

Updated at

2022-09-10 13:58:24 UTC

NP-MRD ID

NP0301173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol

Description

5-{[2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain. 5-{[2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514342D          

 58 61  0  0  0  0            999 V2000
  -12.7263   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2973   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5829   -3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8684   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1539   -3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1539   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250   -3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960   -3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5916   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1219   -1.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2754    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6771    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2494    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6505    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6257   -3.8265    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 33 51  1  0  0  0  0
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 21 57  1  0  0  0  0
 57 58  1  0  0  0  0
 17 58  1  0  0  0  0
M  END

     RDKit          3D

148151  0  0  0  0  0  0  0  0999 V2000
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    3.4261   -2.8142    2.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4450    0.1114    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.8608    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9231    1.9204   -1.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6909    3.4402   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.6498   -2.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0301173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C(C)=CC(O)=C2OC1=CC(C)=C2OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C54H90O4/c1-38(2)19-13-21-40(5)23-15-25-42(7)27-17-31-53(11)33-29-46-37-47(35-44(9)50(46)57-53)56-52-48-30-34-54(12,58-51(48)45(10)36-49(52)55)32-18-28-43(8)26-16-24-41(6)22-14-20-39(3)4/h35-43,55H,13-34H2,1-12H3

> <INCHI_KEY>
NUBXLQNNWPGTCE-UHFFFAOYSA-N

> <FORMULA>
C54H90O4

> <MOLECULAR_WEIGHT>
803.31

> <EXACT_MASS>
802.683911378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
103.3771293561197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
10.11

> <JCHEM_LOGP>
18.792355651333335

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.09908769774222

> <JCHEM_PKA_STRONGEST_BASIC>
-3.660526882099147

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
248.78530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -23.756  -8.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.422  -7.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.422  -5.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.088  -8.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.755  -7.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.421  -8.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.087  -7.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.087  -5.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.754  -8.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.420  -7.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.086  -8.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.753  -7.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.753  -5.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.419  -8.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.085  -7.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.752  -8.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.418  -7.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.891  -8.857   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.408  -6.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.881  -4.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.364  -4.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.838  -3.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.321  -2.801   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.794  -1.354   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.784  -0.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.301  -0.442   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.828  -1.889   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.291   0.738   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.764   2.185   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.754   3.365   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.247   2.452   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.721   3.899   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.204   4.167   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.731   5.614   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.870   4.937   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.463   4.167   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.131   4.167   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.131   2.627   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.464   4.937   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.798   4.167   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.132   4.937   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.465   4.167   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.465   2.627   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.799   4.937   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.133   4.167   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.466   4.937   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.800   4.167   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.134   4.937   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.800   2.627   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.214   2.987   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.741   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.258   1.273   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.331  -3.981   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.858  -5.428   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.868  -6.608   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.375  -5.696   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.901  -7.143   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   58                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   57                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   54                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   53                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   53                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   51                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   33   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   25   31                                                  
CONECT   54   23   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   21   58                                                  
CONECT   58   57   17                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₉₀O₄

Average Mass

803.3100 Da

Monoisotopic Mass

802.68391 Da

IUPAC Name

5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol

Traditional Name

5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C(C)=CC(O)=C2OC1=CC(C)=C2OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC2=C1

InChI Identifier

InChI=1S/C54H90O4/c1-38(2)19-13-21-40(5)23-15-25-42(7)27-17-31-53(11)33-29-46-37-47(35-44(9)50(46)57-53)56-52-48-30-34-54(12,58-51(48)45(10)36-49(52)55)32-18-28-43(8)26-16-24-41(6)22-14-20-39(3)4/h35-43,55H,13-34H2,1-12H3

InChI Key

NUBXLQNNWPGTCE-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 tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocopherols

Alternative Parents

Substituents

Tocopherol
Diterpenoid
Diaryl ether
1-benzopyran
Benzopyran
Chromane
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	10.11	ALOGPS
logP	18.79	ChemAxon
logS	-8.3	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	248.79 m³·mol⁻¹	ChemAxon
Polarizability	103.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

13343561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol (NP0301173)

MOL for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

3D MOL for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

3D SDF for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

3D-SDF for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

PDB for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

3D PDB for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

SMILES for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

INCHI for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

Structure for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)

3D Structure for NP0301173 (5-{[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxy}-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol)