NP-MRD: Showing NP-Card for 10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione (NP0199898)

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Record Information

Version

2.0

Created at

2022-09-04 18:37:47 UTC

Updated at

2022-09-04 18:37:48 UTC

NP-MRD ID

NP0199898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione

Description

10-(3,5-Dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-3,4,5,6,9,10-hexahydro-2H-oxecine-2,6-dione belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. Based on a literature review very few articles have been published on 10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-3,4,5,6,9,10-hexahydro-2H-oxecine-2,6-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220372D          

 25 26  0  0  0  0            999 V2000
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    5.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -2.6489    3.6122   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    2.3539    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    2.3320   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    1.5277   -0.3156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3916    1.7729   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    0.1282   -0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1523   -0.2738    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.6211    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0534    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -3.4157    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -1.1653    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.1702    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    1.0906    0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.5925    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -0.4670    0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -1.6563    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -2.5995    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -1.9055   -0.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9795   -2.5863   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.6550   -0.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2647   -1.0851   -1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.0072    0.5099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0778   -0.7199    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    1.4150    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322    1.7922    1.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    3.9146    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165    3.5109   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    4.5059   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    3.3010   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    2.0484    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    0.8955   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    1.8296   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.7371   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.4671   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -2.3672    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -3.9947    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -1.5503    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    1.5807    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    1.6273    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -2.6229    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -3.0214   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -1.8953   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -3.4250   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    0.0934   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -0.5632   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -0.0314    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -0.5480    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918   -0.3278    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -1.8066    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
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  2 24  1  0
 24 25  2  0
 24 22  1  0
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 22 20  1  0
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 18 19  1  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15  6  1  0
  6  7  1  0
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  6  4  1  0
 14  7  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  4 30  1  1
  3 29  1  0
  1 26  1  0
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 22 46  1  6
 23 47  1  0
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 20 44  1  6
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 18 40  1  1
 19 41  1  0
 19 42  1  0
 19 43  1  0
  6 34  1  6
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
M  END


  Mrv1652309042220372D          

 25 26  0  0  0  0            999 V2000
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    5.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0199898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C=C(C)C(=O)C(C)C(O)C(C)C(=O)OC1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-5-10(2)18(13-6-14(20)8-15(21)7-13)25-19(24)12(4)17(23)11(3)16(9)22/h5-8,10-12,17-18,20-21,23H,1-4H3

> <INCHI_KEY>
RFQJAVYYIHIQAI-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.50855457402173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-3,4,5,6,9,10-hexahydro-2H-oxecine-2,6-dione

> <JCHEM_LOGP>
3.139702204333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.552713435330888

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.090478741817247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1198158829919356

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
92.63159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3H-oxecine-2,6-dione

> <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       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.905   9.534   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    2   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

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Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-3,4,5,6,9,10-hexahydro-2H-oxecine-2,6-dione

Traditional Name

10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3H-oxecine-2,6-dione

CAS Registry Number

Not Available

SMILES

CC1C=C(C)C(=O)C(C)C(O)C(C)C(=O)OC1C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C19H24O6/c1-9-5-10(2)18(13-6-14(20)8-15(21)7-13)25-19(24)12(4)17(23)11(3)16(9)22/h5-8,10-12,17-18,20-21,23H,1-4H3

InChI Key

RFQJAVYYIHIQAI-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 oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxocins

Sub Class

Not Available

Direct Parent

Oxocins

Alternative Parents

Substituents

Resorcinol
Oxocin
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.14	ChemAxon
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.63 m³·mol⁻¹	ChemAxon
Polarizability	36.51 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

163072143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione (NP0199898)

MOL for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

3D MOL for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

3D SDF for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

3D-SDF for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

PDB for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

3D PDB for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

SMILES for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

INCHI for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

Structure for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)

3D Structure for NP0199898 (10-(3,5-dihydroxyphenyl)-4-hydroxy-3,5,7,9-tetramethyl-4,5,9,10-tetrahydro-3h-oxecine-2,6-dione)