NP-MRD: Showing NP-Card for (1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate (NP0248631)

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Record Information

Version

2.0

Created at

2022-09-07 10:57:35 UTC

Updated at

2022-09-07 10:57:35 UTC

NP-MRD ID

NP0248631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate

Description

(1R,5R,7S)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]Non-2-en-2-yl acetate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on (1R,5R,7S)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]Non-2-en-2-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072212572D          

 40 42  0  0  1  0            999 V2000
    0.9562    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2913   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2913    1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1942   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -1.5731    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END


  Mrv1652309072212572D          

 40 42  0  0  1  0            999 V2000
    0.9562    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2913   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2913    1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1942   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -1.5731    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)C3=CC=CC=C3)(C(=O)C(CC=C(C)C)=C2OC(C)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O5/c1-22(2)15-17-27-21-34(20-19-24(5)6)31(40-25(7)36)28(18-16-23(3)4)30(38)35(32(34)39,33(27,8)9)29(37)26-13-11-10-12-14-26/h10-16,19,27H,17-18,20-21H2,1-9H3/t27-,34+,35-/m0/s1

> <INCHI_KEY>
UGODXQGVTUSYEO-ULOURMHMSA-N

> <FORMULA>
C35H44O5

> <MOLECULAR_WEIGHT>
544.732

> <EXACT_MASS>
544.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9303852930164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,7S)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate

> <JCHEM_LOGP>
8.098561993000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.910063393626021

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
163.09600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,7S)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.785   4.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.297   3.944   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.792   5.033   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.101   2.456   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.988   1.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.398  -0.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.142  -0.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.912  -1.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.452  -1.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.222  -2.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.222  -0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.988  -1.478   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.101  -2.567   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.410  -2.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.410  -3.608   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.744  -4.378   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.077  -4.378   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.077  -5.918   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.257  -6.688   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.591  -5.918   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.591  -4.378   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.257  -3.608   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.907  -0.055   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.662   0.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.410   1.957   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.410   3.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.744   4.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.744   5.807   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.078   6.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.410   6.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.833   1.367   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.423  -0.055   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.963  -0.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.733   1.278   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.273   1.278   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.043   2.612   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.043  -0.055   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.833  -1.478   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.292  -1.973   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.328  -2.936   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23   38                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    5   26   31                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   14   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

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Synonyms

Value	Source
(1R,5R,7S)-5-Benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetic acid	Generator

Chemical Formula

C₃₅H₄₄O₅

Average Mass

544.7320 Da

Monoisotopic Mass

544.31887 Da

IUPAC Name

(1R,5R,7S)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate

Traditional Name

(1R,5R,7S)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)C3=CC=CC=C3)(C(=O)C(CC=C(C)C)=C2OC(C)=O)C1(C)C

InChI Identifier

InChI=1S/C35H44O5/c1-22(2)15-17-27-21-34(20-19-24(5)6)31(40-25(7)36)28(18-16-23(3)4)30(38)35(32(34)39,33(27,8)9)29(37)26-13-11-10-12-14-26/h10-16,19,27H,17-18,20-21H2,1-9H3/t27-,34+,35-/m0/s1

InChI Key

UGODXQGVTUSYEO-ULOURMHMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aromatic monoterpenoid
Monoterpenoid
Bicyclic monoterpenoid
Aryl alkyl ketone
Benzoyl
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Enol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	8.1	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.1 m³·mol⁻¹	ChemAxon
Polarizability	60.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

163195389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate (NP0248631)

MOL for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

3D MOL for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

3D SDF for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

3D-SDF for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

PDB for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

3D PDB for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

SMILES for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

INCHI for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

Structure for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)

3D Structure for NP0248631 ((1r,5r,7s)-5-benzoyl-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate)