NP-MRD: Showing NP-Card for 3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid (NP0199571)

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Record Information

Version

2.0

Created at

2022-09-04 18:14:08 UTC

Updated at

2022-09-04 18:14:08 UTC

NP-MRD ID

NP0199571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid

Description

3-[(1S)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. 3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid is found in Dendrospora tenella. Based on a literature review very few articles have been published on 3-[(1S)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220142D          

 31 32  0  0  1  0            999 V2000
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   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
   -1.7645   -3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 16 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
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   -0.5955   -2.2275    0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -1.0587   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3740   -0.7690    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -0.1179    3.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300   -2.0521    2.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1194    1.2158   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.4426   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.9076   -1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    1.0350   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    1.9288    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    2.8413    0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    1.9712    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    1.1455    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586    1.1724    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    0.2223   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    0.1949   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -0.7383   -2.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.5280   -2.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -0.6956   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -1.5581    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -1.3501    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7803   -0.2949    4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    1.5306   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    2.1338   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    2.8912    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879    2.6812    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605    0.9621    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    0.3343    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6925   -0.4156   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.7658   -2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -3.3272   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 45  1  0
 12 46  1  0
 12 47  1  0
M  END


  Mrv1652309042220142D          

 31 32  0  0  1  0            999 V2000
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   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
   -1.7645   -3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -8.6625    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
  3  4  2  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
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=CC(OC2=C(O)C=C(C)C=C2C=O)=C1C(O)=O)[C@H](CC(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O8/c1-12(2)8-19(30-14(4)25)16-6-7-18(20(23(27)28)22(16)29-5)31-21-15(11-24)9-13(3)10-17(21)26/h6-7,9-12,19,26H,8H2,1-5H3,(H,27,28)/t19-/m0/s1

> <INCHI_KEY>
IGGGJHYOBPGVLF-IBGZPJMESA-N

> <FORMULA>
C23H26O8

> <MOLECULAR_WEIGHT>
430.453

> <EXACT_MASS>
430.162767797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.34359680258697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid

> <JCHEM_LOGP>
4.240263877666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.083381702646015

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1774270568369403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7688096995193274

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
113.68409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.294  -6.293   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   16    3   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
3-[(1S)-1-(Acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoate	Generator

Chemical Formula

C₂₃H₂₆O₈

Average Mass

430.4530 Da

Monoisotopic Mass

430.16277 Da

IUPAC Name

3-[(1S)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid

Traditional Name

3-[(1S)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC(OC2=C(O)C=C(C)C=C2C=O)=C1C(O)=O)[C@H](CC(C)C)OC(C)=O

InChI Identifier

InChI=1S/C23H26O8/c1-12(2)8-19(30-14(4)25)16-6-7-18(20(23(27)28)22(16)29-5)31-21-15(11-24)9-13(3)10-17(21)26/h6-7,9-12,19,26H,8H2,1-5H3,(H,27,28)/t19-/m0/s1

InChI Key

IGGGJHYOBPGVLF-IBGZPJMESA-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

Species Name	Source	Reference
Dendrospora tenella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
O-methoxybenzoic acid or derivatives
Benzyloxycarbonyl
Benzoic acid or derivatives
Benzoic acid
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Phenoxy compound
Benzoyl
M-cresol
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Aryl-aldehyde
Toluene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Aldehyde
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.24	ChemAxon
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.68 m³·mol⁻¹	ChemAxon
Polarizability	44.34 Å³	ChemAxon
Number of Rings	2	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

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

163021265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid (NP0199571)

MOL for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

3D MOL for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

3D SDF for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

3D-SDF for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

PDB for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

3D PDB for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

SMILES for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

INCHI for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

Structure for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)

3D Structure for NP0199571 (3-[(1s)-1-(acetyloxy)-3-methylbutyl]-6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxybenzoic acid)