Np mrd loader

Showing NP-Card for C.I. Pigment Red 172 (NP0337582)

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Record Information
Version2.0
Created at2024-09-11 11:28:53 UTC
Updated at2024-09-11 11:28:54 UTC
NP-MRD IDNP0337582
Secondary Accession NumbersNone
Natural Product Identification
Common NameC.I. Pigment Red 172
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337582 (C.I. Pigment Red 172)


  Mrv0541 03141307042D          

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M  END
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3D MOL for NP0337582 (C.I. Pigment Red 172)

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3D SDF for NP0337582 (C.I. Pigment Red 172)

  Mrv0541 03141307042D          

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   -3.7594    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    3.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    3.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173    5.8388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1883    6.6638    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173    4.1888    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    6.6638    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    5.8388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9015    4.1888    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    2.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 18  1  0  0  0  0
 23 17  1  0  0  0  0
 17 18  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
 19 24  1  0  0  0  0
 23 24  2  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
  5 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 42 41  2  0  0  0  0
 41 40  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 42 45  1  0  0  0  0
 39 53  1  0  0  0  0
 39 47  1  0  0  0  0
 52 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 48 53  1  0  0  0  0
 52 53  2  0  0  0  0
 33 54  1  0  0  0  0
 32 55  1  0  0  0  0
 34 56  1  0  0  0  0
 42 57  1  0  0  0  0
 45 58  1  0  0  0  0
 44 59  1  0  0  0  0
 46 60  2  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 61 66  1  0  0  0  0
 67 66  1  0  0  0  0
 66 65  2  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 67 70  1  0  0  0  0
 71 70  2  0  0  0  0
 70 69  1  0  0  0  0
 69 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 71 74  1  0  0  0  0
 68 82  1  0  0  0  0
 68 76  1  0  0  0  0
 81 75  1  0  0  0  0
 75 76  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 77 82  1  0  0  0  0
 81 82  2  0  0  0  0
 62 83  1  0  0  0  0
 61 84  1  0  0  0  0
 63 85  1  0  0  0  0
 71 86  1  0  0  0  0
 74 87  1  0  0  0  0
 73 88  1  0  0  0  0
 75 89  2  0  0  0  0
M  CHG  8   1   3   2   3  25  -1  29  -1  54  -1  58  -1  83  -1  87  -1
M  END
> <DATABASE_ID>
NP0337582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Al+3].[Al+3].[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/3C20H8I4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h3*1-6,25-26H;;/q;;;2*+3/p-6

> <INCHI_KEY>
PMKLVGOZGNPKLG-UHFFFAOYSA-H

> <FORMULA>
C60H18Al2I12O15

> <MOLECULAR_WEIGHT>
2555.5926

> <EXACT_MASS>
2554.881267828

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.402909538057145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialuminium(3+) ion tris(2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate))

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
7.596120736666666

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.1013445087530185

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.498680770920561

> <JCHEM_PKA_STRONGEST_BASIC>
-6.96314286606048

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
165.77070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dialuminium(3+) ion tris(2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate))

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337582 (C.I. Pigment Red 172)
Download
PDB for NP0337582 (C.I. Pigment Red 172)
HEADER    PROTEIN                                 14-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAR-13         0                                  
HETATM    1 Al   UNK     0      13.280  16.037   0.000  0.00  0.00          Al+3
HETATM    2 Al   UNK     0      13.481   6.197   0.000  0.00  0.00          Al+3
HETATM    3  C   UNK     0       2.334  16.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.001  15.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.001  13.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.334  13.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.668  13.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.668  15.351   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.002  16.121   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.002  13.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.335  13.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.335  15.351   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.669  16.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.669  13.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.003  13.811   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.003  15.351   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.772  10.671   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.248  12.135   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.249  12.456   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.219  11.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.695   9.846   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.201   9.526   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.232  10.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.756  12.135   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.333  16.121   0.000  0.00  0.00           O-1
HETATM   26  I   UNK     0       2.334  17.661   0.000  0.00  0.00           I+0
HETATM   27  I   UNK     0      -0.333  13.041   0.000  0.00  0.00           I+0
HETATM   28  I   UNK     0       7.669  17.661   0.000  0.00  0.00           I+0
HETATM   29  O   UNK     0      10.336  16.121   0.000  0.00  0.00           O-1
HETATM   30  I   UNK     0      10.336  13.041   0.000  0.00  0.00           I+0
HETATM   31  O   UNK     0       6.677   9.425   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.561   5.545   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.228   4.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.228   3.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.561   2.465   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.895   3.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.895   4.775   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.229   5.545   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.229   2.465   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.562   3.235   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.562   4.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.896   5.545   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.896   2.465   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.230   3.235   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.230   4.775   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.999   0.096   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.475   1.560   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.477   1.880   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.446   0.736   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.922  -0.729   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.429  -1.049   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.459   0.096   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.983   1.560   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.106   5.545   0.000  0.00  0.00           O-1
HETATM   55  I   UNK     0       2.561   7.085   0.000  0.00  0.00           I+0
HETATM   56  I   UNK     0      -0.106   2.465   0.000  0.00  0.00           I+0
HETATM   57  I   UNK     0       7.896   7.085   0.000  0.00  0.00           I+0
HETATM   58  O   UNK     0      10.563   5.545   0.000  0.00  0.00           O-1
HETATM   59  I   UNK     0      10.563   2.465   0.000  0.00  0.00           I+0
HETATM   60  O   UNK     0       6.904  -1.150   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -9.685  10.899   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.019  10.129   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -11.019   8.589   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -9.685   7.819   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.351   8.589   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.351  10.129   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -7.018  10.899   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -7.018   7.819   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.684   8.589   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.684  10.129   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -4.350  10.899   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.350   7.819   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.017   8.589   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.017  10.129   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -6.248   5.449   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -5.772   6.914   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -9.770   7.234   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.800   6.090   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -10.324   4.625   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -8.818   4.305   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -7.788   5.449   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -8.263   6.914   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -12.352  10.899   0.000  0.00  0.00           O-1
HETATM   84  I   UNK     0      -9.685  12.439   0.000  0.00  0.00           I+0
HETATM   85  I   UNK     0     -12.352   7.819   0.000  0.00  0.00           I+0
HETATM   86  I   UNK     0      -4.350  12.439   0.000  0.00  0.00           I+0
HETATM   87  O   UNK     0      -1.683  10.899   0.000  0.00  0.00           O-1
HETATM   88  I   UNK     0      -1.683   7.819   0.000  0.00  0.00           I+0
HETATM   89  O   UNK     0      -5.342   4.203   0.000  0.00  0.00           O+0
CONECT    3    4    8   26                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    3    9    7                                                  
CONECT    9    8   12                                                       
CONECT   10    7   11   24   18                                             
CONECT   11   10   12   14                                                  
CONECT   12    9   13   11                                                  
CONECT   13   12   16   28                                                  
CONECT   14   11   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   13   29                                                  
CONECT   17   23   18   31                                                  
CONECT   18   10   17                                                       
CONECT   19   20   24                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24   10   19   23                                                  
CONECT   25    4                                                            
CONECT   26    3                                                            
CONECT   27    5                                                            
CONECT   28   13                                                            
CONECT   29   16                                                            
CONECT   30   15                                                            
CONECT   31   17                                                            
CONECT   32   33   37   55                                                  
CONECT   33   32   34   54                                                  
CONECT   34   33   35   56                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   32   38   36                                                  
CONECT   38   37   41                                                       
CONECT   39   36   40   53   47                                             
CONECT   40   39   41   43                                                  
CONECT   41   38   42   40                                                  
CONECT   42   41   45   57                                                  
CONECT   43   40   44                                                       
CONECT   44   43   45   59                                                  
CONECT   45   44   42   58                                                  
CONECT   46   52   47   60                                                  
CONECT   47   39   46                                                       
CONECT   48   49   53                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   46   51   53                                                  
CONECT   53   39   48   52                                                  
CONECT   54   33                                                            
CONECT   55   32                                                            
CONECT   56   34                                                            
CONECT   57   42                                                            
CONECT   58   45                                                            
CONECT   59   44                                                            
CONECT   60   46                                                            
CONECT   61   62   66   84                                                  
CONECT   62   61   63   83                                                  
CONECT   63   62   64   85                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   61   67   65                                                  
CONECT   67   66   70                                                       
CONECT   68   65   69   82   76                                             
CONECT   69   68   70   72                                                  
CONECT   70   67   71   69                                                  
CONECT   71   70   74   86                                                  
CONECT   72   69   73                                                       
CONECT   73   72   74   88                                                  
CONECT   74   73   71   87                                                  
CONECT   75   81   76   89                                                  
CONECT   76   68   75                                                       
CONECT   77   78   82                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   75   80   82                                                  
CONECT   82   68   77   81                                                  
CONECT   83   62                                                            
CONECT   84   61                                                            
CONECT   85   63                                                            
CONECT   86   71                                                            
CONECT   87   74                                                            
CONECT   88   73                                                            
CONECT   89   75                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  198    0
END

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3D PDB for NP0337582 (C.I. Pigment Red 172)
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SMILES for NP0337582 (C.I. Pigment Red 172)
[Al+3].[Al+3].[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2
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INCHI for NP0337582 (C.I. Pigment Red 172)
InChI=1S/3C20H8I4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h3*1-6,25-26H;;/q;;;2*+3/p-6
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SynonymsNot Available
Chemical FormulaC60H18Al2I12O15
Average Mass2555.5926 Da
Monoisotopic Mass2554.88127 Da
IUPAC Namedialuminium(3+) ion tris(2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate))
Traditional Namedialuminium(3+) ion tris(2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate))
CAS Registry NumberNot Available
SMILES
[Al+3].[Al+3].[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2
InChI Identifier
InChI=1S/3C20H8I4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h3*1-6,25-26H;;/q;;;2*+3/p-6
InChI KeyPMKLVGOZGNPKLG-UHFFFAOYSA-H
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class1-benzopyrans  
Direct ParentXanthenes  
Alternative Parents
Substituents
  • Xanthene
    • 

  • Diaryl ether
    • 

  • Isobenzofuranone
    • 

  • Phthalide
    • 

  • Benzofuranone
    • 

  • Isocoumaran
    • 

  • Isobenzofuran
    • 

  • Phenoxide
    • 

  • Benzenoid
    • 

  • Aryl iodide
    • 

  • Aryl halide
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Organic metal halide
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic aluminium salt
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • Organooxygen compound
    • 

  • Organoiodide
    • 

  • Organohalogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.93ALOGPS
logP7.6ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)6.5ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.65 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity165.77 m³·mol⁻¹ChemAxon
Polarizability54.4 ųChemAxon
Number of Rings15ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016811  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24832094  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available