NP-MRD: Showing NP-Card for 3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid (NP0299784)

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Record Information

Version

2.0

Created at

2022-09-10 11:48:44 UTC

Updated at

2022-09-10 11:48:45 UTC

NP-MRD ID

NP0299784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid

Description

3-{[(6-Formyl-5,7-dihydroxy-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton. 3-{[(6-Formyl-5,7-dihydroxy-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515222D          

 30 32  0  0  0  0            999 V2000
    1.8500    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 14 17  2  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 19 24  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.0169    0.8148   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.2184   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.3384   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.5157   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    0.3747   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    1.3257   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.6049    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.7182    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -1.5878    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.1493   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.1061   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    0.8089    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    1.5991    1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    0.7837    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232    1.5526    2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    2.2311    2.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    0.0036    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334   -0.0643    0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -0.7210   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -0.6612   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -1.5006   -2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -2.0601   -2.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -1.6050   -1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -1.8797   -2.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -1.4667    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.4926    1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -1.3310    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -2.2560    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -3.1434    2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -2.1507    1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    1.7979   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.5900   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129    0.8956   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    1.3006   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    2.0662   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    0.7601   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.9517   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    1.6749    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.5704    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9998    0.4158    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -2.3196   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -0.8818   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -2.7797    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -1.3614    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 30  1  0
 28 29  2  0
 27  3  1  0
 20 11  1  0
 23 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
 13 38  1  0
 15 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 26 43  1  0
 30 44  1  0
M  END


  Mrv1533004171515222D          

 30 32  0  0  0  0            999 V2000
    1.8500    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 14 17  2  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 19 24  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)OC2=C(O)C(C=O)=C(O)C3=C2COC3=O)C(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O11/c1-6-3-9(28-2)12(17(24)25)15(23)10(6)19(27)30-16-8-5-29-18(26)11(8)13(21)7(4-20)14(16)22/h3-4,21-23H,5H2,1-2H3,(H,24,25)

> <INCHI_KEY>
ITQXVPRAMWEUFB-UHFFFAOYSA-N

> <FORMULA>
C19H14O11

> <MOLECULAR_WEIGHT>
418.31

> <EXACT_MASS>
418.053611271

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42802367191567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(6-formyl-5,7-dihydroxy-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
5.904524905333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.180606733342561

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.461071800391443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9975475837309338

> <JCHEM_POLAR_SURFACE_AREA>
176.89000000000001

> <JCHEM_REFRACTIVITY>
99.72809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(6-formyl-5,7-dihydroxy-1-oxo-3H-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.453  11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.787  10.780   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.787   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.122  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.120   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.453   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.120   9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.120  10.780   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.786   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   11   19                                                  
CONECT   25    7   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    3   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
3-{[(6-formyl-5,7-dihydroxy-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoate	Generator

Chemical Formula

C₁₉H₁₄O₁₁

Average Mass

418.3100 Da

Monoisotopic Mass

418.05361 Da

IUPAC Name

3-{[(6-formyl-5,7-dihydroxy-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid

Traditional Name

3-{[(6-formyl-5,7-dihydroxy-1-oxo-3H-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)OC2=C(O)C(C=O)=C(O)C3=C2COC3=O)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C19H14O11/c1-6-3-9(28-2)12(17(24)25)15(23)10(6)19(27)30-16-8-5-29-18(26)11(8)13(21)7(4-20)14(16)22/h3-4,21-23H,5H2,1-2H3,(H,24,25)

InChI Key

ITQXVPRAMWEUFB-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 m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

m-Phthalate esters

Alternative Parents

Substituents

Meta-phthalic acid ester
Meta_phthalic_acid
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Isobenzofuranone
Methoxyphenol
Phthalide
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Isocoumaran
Tricarboxylic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
M-cresol
Methoxybenzene
Phenol ether
Toluene
Alkyl aryl ether
Aryl-aldehyde
Phenol
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Lactone
Carboxylic acid ester
Ether
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	2.3	ALOGPS
logP	5.9	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.73 m³·mol⁻¹	ChemAxon
Polarizability	38.43 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

100997975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid (NP0299784)

MOL for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

3D MOL for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

3D SDF for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

3D-SDF for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

PDB for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

3D PDB for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

SMILES for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

INCHI for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

Structure for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)

3D Structure for NP0299784 (3-{[(6-formyl-5,7-dihydroxy-1-oxo-3h-2-benzofuran-4-yl)oxy]carbonyl}-2-hydroxy-6-methoxy-4-methylbenzoic acid)