NP-MRD: Showing NP-Card for ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate (NP0247225)

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Record Information

Version

2.0

Created at

2022-09-07 08:59:44 UTC

Updated at

2022-09-07 08:59:44 UTC

NP-MRD ID

NP0247225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate

Description

Based on a literature review very few articles have been published on ethyl 2-(11-hydroxy-2-methyl-8-oxo-3,4,5,6,7,8-hexahydro-2H-1-benzoxecin-9-yl)acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119023D          

 47 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119023D          

 47 48  0  0  0  0            999 V2000
    6.7411    0.0415   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  1  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=C1[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O2)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/c1-3-22-17(21)10-13-9-14(19)11-16-18(13)15(20)8-6-4-5-7-12(2)23-16/h9,11-12,19H,3-8,10H2,1-2H3/t12-/m1/s1

> <INCHI_KEY>
NAIZDAPNTYQVEE-UHFFFAOYSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.385

> <EXACT_MASS>
320.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54492799685774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[(2R)-11-hydroxy-2-methyl-8-oxo-3,4,5,6,7,8-hexahydro-2H-1-benzoxecin-9-yl]acetate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.1873910309999998

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.17344377313542

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.735259211736666

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912425848579313

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
86.84730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl [(2R)-11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    6.7411    0.0415   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507   -0.4639    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.0707    0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.0464   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.6909   -1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    0.5583   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.4524   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -1.7606   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -2.7383   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -4.0568   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -2.3776    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0732    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.0741    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.3363    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.0998   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    2.1793    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    3.0109    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    1.8560    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    1.8729   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.3409   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.4886    0.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4038   -1.8281    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.8620    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    1.0506   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -0.6860   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013    0.1671   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -0.1643    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -1.5913    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    1.2123   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    1.1713    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.0298   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -4.7806   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -3.2669    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.5692    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    2.9403    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    3.7155    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    3.4837    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    1.4265   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    1.2151    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.3871   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    2.0347    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    0.1049   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.2327   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -0.2149    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   -1.6249    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -2.2653   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -2.5410    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 13  7  1  0
 23 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  1
 22 45  1  0
 22 46  1  0
 22 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.741   0.042  -0.739  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.951  -0.464   0.421  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.671   0.071   0.541  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.663  -0.046  -0.437  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.017  -0.691  -1.458  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.340   0.558  -0.211  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.250  -0.452  -0.023  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.627  -1.761  -0.170  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.687  -2.738  -0.053  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.121  -4.057  -0.210  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.601  -2.378   0.208  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.072  -1.073   0.372  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.089  -0.074   0.251  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.243   1.336   0.411  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.188   2.100  -0.531  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.839   2.179   1.517  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.010   3.011   0.867  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.738   1.856   0.326  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.032   1.873  -0.336  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.127   0.341  -0.667  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.617  -0.489   0.475  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.404  -1.828   0.216  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.360  -0.862   0.617  0.00  0.00           O+0
HETATM   24  H   UNK     0       6.389   1.051  -1.047  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.749  -0.686  -1.581  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.801   0.167  -0.440  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.500  -0.164   1.362  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.965  -1.591   0.445  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.117   1.212  -1.093  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.414   1.171   0.707  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.669  -2.030  -0.369  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.429  -4.781  -0.124  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.250  -3.267   0.284  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.322   1.569   2.276  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.133   2.940   1.875  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.589   3.716   0.145  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.570   3.484   1.689  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.033   1.427  -0.433  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.887   1.215   1.231  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.102   2.387  -1.300  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.897   2.035   0.337  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.130   0.105  -1.018  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.371   0.233  -1.495  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.165  -0.215   1.446  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.488  -1.625   0.236  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.045  -2.265  -0.731  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.176  -2.541   1.032  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   29   30                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   32                                                       
CONECT   11    9   12   33                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   34   35                                             
CONECT   17   16   18   36   37                                             
CONECT   18   17   19   38   39                                             
CONECT   19   18   20   40   41                                             
CONECT   20   19   21   42   43                                             
CONECT   21   20   22   23   44                                             
CONECT   22   21   45   46   47                                             
CONECT   23   21   12                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
    6.7411    0.0415   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507   -0.4639    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.0707    0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.0464   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.6909   -1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    0.5583   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.4524   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -1.7606   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -2.7383   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -4.0568   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -2.3776    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0732    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.0741    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.3363    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.0998   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    2.1793    1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    3.0109    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    1.8560    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    1.8729   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.3409   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.4886    0.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4038   -1.8281    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.8620    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    1.0506   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -0.6860   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013    0.1671   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -0.1643    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -1.5913    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    1.2123   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    1.1713    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.0298   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -4.7806   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -3.2669    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.5692    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    2.9403    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    3.7155    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    3.4837    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    1.4265   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    1.2151    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    2.3871   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    2.0347    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    0.1049   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.2327   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -0.2149    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   -1.6249    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -2.2653   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -2.5410    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 13  7  1  0
 23 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  1
 22 45  1  0
 22 46  1  0
 22 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
Ethyl 2-(11-hydroxy-2-methyl-8-oxo-3,4,5,6,7,8-hexahydro-2H-1-benzoxecin-9-yl)acetic acid	Generator
2-Methyl-8-oxo-11-hydroxy-3,4,5,6,7,8-hexahydro-2H-1-benzooxecin-9-acetate ethyl ester	Generator

Chemical Formula

C₁₈H₂₄O₅

Average Mass

320.3850 Da

Monoisotopic Mass

320.16237 Da

IUPAC Name

ethyl 2-[(2R)-11-hydroxy-2-methyl-8-oxo-3,4,5,6,7,8-hexahydro-2H-1-benzoxecin-9-yl]acetate

Traditional Name

ethyl [(2R)-11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=C1[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O2)C([H])([H])[H]

InChI Identifier

InChI=1S/C18H24O5/c1-3-22-17(21)10-13-9-14(19)11-16-18(13)15(20)8-6-4-5-7-12(2)23-16/h9,11-12,19H,3-8,10H2,1-2H3/t12-/m1/s1

InChI Key

NAIZDAPNTYQVEE-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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

Classification

Not classified

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	3.67	ALOGPS
logP	3.19	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.85 m³·mol⁻¹	ChemAxon
Polarizability	35.54 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

29214322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24866621

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate (NP0247225)

MOL for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

3D MOL for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

3D SDF for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

3D-SDF for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

PDB for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

3D PDB for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

SMILES for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

INCHI for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

Structure for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)

3D Structure for NP0247225 (ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate)