NP-MRD: Showing NP-Card for 3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one (NP0267286)

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Record Information

Version

2.0

Created at

2022-09-08 12:01:28 UTC

Updated at

2022-09-08 12:01:28 UTC

NP-MRD ID

NP0267286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one

Description

CTK9A0500 belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. CTK9A0500 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514262D          

 30 32  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -6.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -6.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -7.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442   -7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -8.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -7.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -7.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -7.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   -6.8421    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.7035    2.0547   -3.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    1.0287   -2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.5962   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.6033   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.6815   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3544    2.2929    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    0.6547    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2445   -0.6322    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.8368    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -2.4411   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -2.2042   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.1074    0.0714 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5350   -1.6505    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.5355   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.6610   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    1.9775   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    3.0268   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    2.7001   -3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3027   -4.5872    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7556   -1.0095    4.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.4832    3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    2.0133    4.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    0.9087    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -2.4509    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.4761   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -1.3638   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    0.7019   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.4931   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    2.0383    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    2.1725   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878    2.7795   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    2.8042   -2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    4.0000   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 13  6  1  0
 21 15  1  0
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 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
M  END


  Mrv0541 04121514262D          

 30 32  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -6.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -6.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -7.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442   -7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -8.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -7.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -7.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -7.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   -6.8421    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(O)=CC(O)=C1OC1=CC(O)=CC2=C1C(=O)OC2(O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O7/c1-3-5-7-8-14-10-15(24)12-18(26)21(14)29-19-13-16(25)11-17-20(19)22(27)30-23(17,28)9-6-4-2/h10-13,24-26,28H,3-9H2,1-2H3

> <INCHI_KEY>
PJVNXUCWWQWCSS-UHFFFAOYSA-N

> <FORMULA>
C23H28O7

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
416.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.04679244831451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.819086590666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.632198778909911

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8115477152026465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.771070076555439

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
111.98909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.191 -12.580   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.685 -12.260   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.818 -13.987   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.349 -13.826   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.685 -15.329   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.809 -14.318   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.964 -13.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.424 -13.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.579 -12.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₇

Average Mass

416.4700 Da

Monoisotopic Mass

416.18350 Da

IUPAC Name

3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-1,3-dihydro-2-benzofuran-1-one

Traditional Name

3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=CC(O)=C1OC1=CC(O)=CC2=C1C(=O)OC2(O)CCCC

InChI Identifier

InChI=1S/C23H28O7/c1-3-5-7-8-14-10-15(24)12-18(26)21(14)29-19-13-16(25)11-17-20(19)22(27)30-23(17,28)9-6-4-2/h10-13,24-26,28H,3-9H2,1-2H3

InChI Key

PJVNXUCWWQWCSS-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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Benzofuranone
Phthalide
Isobenzofuranone
Isocoumaran
Phenoxy compound
Phenol ether
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Hemiacetal
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
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	4.38	ALOGPS
logP	5.82	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.99 m³·mol⁻¹	ChemAxon
Polarizability	45.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

71439721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one (NP0267286)

MOL for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

3D MOL for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

3D SDF for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

3D-SDF for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

PDB for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

3D PDB for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

SMILES for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

INCHI for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

Structure for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)

3D Structure for NP0267286 (3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3,5-dihydroxy-2-benzofuran-1-one)