NP-MRD: Showing NP-Card for methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate (NP0234139)

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Record Information

Version

2.0

Created at

2022-09-06 16:00:31 UTC

Updated at

2022-09-06 16:00:31 UTC

NP-MRD ID

NP0234139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

Description

Methyl 6,8-dichloro-5-hydroxy-6'-methoxy-7-methyl-4,4'-dioxo-4H-spiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Methyl 6,8-dichloro-5-hydroxy-6'-methoxy-7-methyl-4,4'-dioxo-4H-spiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510092D          

 27 29  0  0  0  0            999 V2000
    2.2018    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -1.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    0.0162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    1.9978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.8088    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 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
 15 17  1  0  0  0  0
 17 18  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.7418   -2.8036   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.5647   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -1.2413   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -2.0839   -1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.1033   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.9356   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    2.2593    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    3.0550    0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    2.5834    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    1.7312   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    2.1180   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    3.4668    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4007   -0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4805    0.3503   -1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    0.2901   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    0.7203   -3.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -0.2748   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.3861   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0451   -1.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.9528    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -1.0714    0.1358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -1.4020    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -2.0008    2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -1.2940    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -1.8566    2.6878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -0.7362    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -0.6302    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -2.5690   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -3.3352   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -3.3859   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    0.6052   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    3.5893    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    3.5965    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    3.6462    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    4.1782   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    0.4483   -2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -2.7748    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -2.5351    3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -1.2244    3.0525 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 13  5  1  0
 27 13  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 19 36  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
M  END


  Mrv1533004241510092D          

 27 29  0  0  0  0            999 V2000
    2.2018    2.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -1.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    0.0162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    1.9978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.8088    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 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
 15 17  1  0  0  0  0
 17 18  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(=O)C=C(OC)C11OC(=O)C2=C(O)C(Cl)=C(C)C(Cl)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2O8/c1-6-11(18)13(21)10-14(12(6)19)26-17(27-16(10)23)8(15(22)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3

> <INCHI_KEY>
UUKUTWRPYUMVID-UHFFFAOYSA-N

> <FORMULA>
C17H12Cl2O8

> <MOLECULAR_WEIGHT>
415.18

> <EXACT_MASS>
413.9909227

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.90390175745071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxo-4H-spiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.199666417666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.928154775819447

> <JCHEM_PKA_STRONGEST_BASIC>
-4.710647409367729

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
95.33019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.110   5.579   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.178   4.469   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.751   2.989   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.256   2.619   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.818   1.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.313   2.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.381   1.140   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.876   1.510   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.954  -0.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.459  -0.710   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.032  -2.189   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.537  -2.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.391   0.400   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.964  -1.079   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.469  -1.449   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.042  -2.929   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.401  -0.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.907  -0.710   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.479  -2.189   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.161   0.400   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -1.656   0.030   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       0.266   1.880   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.802   2.989   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.761   2.250   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       2.188   3.729   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       2.829   1.140   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.324   1.510   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    5   14   27                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26   13                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

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Synonyms

Value	Source
Methyl 6,8-dichloro-5-hydroxy-6'-methoxy-7-methyl-4,4'-dioxo-4H-spiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-2'-carboxylic acid	Generator

Chemical Formula

C₁₇H₁₂Cl₂O₈

Average Mass

415.1800 Da

Monoisotopic Mass

413.99092 Da

IUPAC Name

methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxo-4H-spiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

Traditional Name

methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(=O)C=C(OC)C11OC(=O)C2=C(O)C(Cl)=C(C)C(Cl)=C2O1

InChI Identifier

InChI=1S/C17H12Cl2O8/c1-6-11(18)13(21)10-14(12(6)19)26-17(27-16(10)23)8(15(22)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3

InChI Key

UUKUTWRPYUMVID-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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Vinylogous ester
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organochloride
Organohalogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	2.98	ALOGPS
logP	4.2	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.33 m³·mol⁻¹	ChemAxon
Polarizability	36.9 Å³	ChemAxon
Number of Rings	3	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

612776

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate (NP0234139)

MOL for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

3D MOL for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

3D SDF for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

3D-SDF for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

PDB for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

3D PDB for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

SMILES for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

INCHI for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

Structure for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)

3D Structure for NP0234139 (methyl 6,8-dichloro-5-hydroxy-2'-methoxy-7-methyl-4,4'-dioxospiro[1,3-benzodioxine-2,1'-cyclohexane]-2',5'-diene-6'-carboxylate)