NP-MRD: Showing NP-Card for 4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0281151)

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Record Information

Version

1.0

Created at

2022-09-09 07:19:10 UTC

Updated at

2022-09-09 07:19:10 UTC

NP-MRD ID

NP0281151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

4,5,8,12-Tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Celastrus angulatus, Euonymus japonicus, Maytenus boaria and Maytenus disticha. 4,5,8,12-Tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517182D          

 45 48  0  0  0  0            999 V2000
    2.9155    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 35 43  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241517182D          

 45 48  0  0  0  0            999 V2000
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    6.4073   -0.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -1.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -3.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -4.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -4.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -1.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -2.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -0.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -1.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    1.1217    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
  2 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC(C)=O)C(OC(C)=O)C2(COC(C)=O)C(OC(=O)C3=CC=CC=C3)C(OC(C)=O)C3C(OC(C)=O)C12OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(42-20(5)36)31(15-39-17(2)33)28(44-29(38)22-12-10-9-11-13-22)25(41-19(4)35)24-27(43-21(6)37)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3

> <INCHI_KEY>
NFOQLYSQUBGBCQ-UHFFFAOYSA-N

> <FORMULA>
C32H40O13

> <MOLECULAR_WEIGHT>
632.659

> <EXACT_MASS>
632.246891348

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.08155910769148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
1.9961899329999977

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2309914515315645

> <JCHEM_POLAR_SURFACE_AREA>
167.03

> <JCHEM_REFRACTIVITY>
150.53510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

> <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       5.442   4.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.523   2.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.715   1.354   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.130   2.343   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.279   3.553   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.892   3.545   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.356   5.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.830   0.086   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.751  -0.745   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.555  -1.118   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.960  -0.263   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.520  -2.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.279   0.223   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.366  -1.087   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.906  -1.155   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.273  -2.261   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.834  -2.147   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.759  -3.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.502  -1.201   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.341  -2.949   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.901  -4.575   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.669  -5.666   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.001  -5.724   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.535  -5.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.420  -6.847   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.772  -8.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.238  -8.381   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.352  -7.121   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.907  -1.128   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.098  -1.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.620  -2.386   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.527  -3.754   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.189  -1.931   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.148   0.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.379   0.935   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.582  -0.420   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.844  -0.880   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.401  -2.455   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.299  -0.270   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.509   1.678   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.188   2.714   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.787   1.878   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.223   3.422   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.156   2.094   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   20   41                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   43                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36    2   14   42                                             
CONECT   42   41   43                                                       
CONECT   43   42   35   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
4,5,8,12-Tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₃

Average Mass

632.6590 Da

Monoisotopic Mass

632.24689 Da

IUPAC Name

4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Traditional Name

4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC(OC(C)=O)C(OC(C)=O)C2(COC(C)=O)C(OC(=O)C3=CC=CC=C3)C(OC(C)=O)C3C(OC(C)=O)C12OC3(C)C

InChI Identifier

InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(42-20(5)36)31(15-39-17(2)33)28(44-29(38)22-12-10-9-11-13-22)25(41-19(4)35)24-27(43-21(6)37)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3

InChI Key

NFOQLYSQUBGBCQ-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

Species Name	Source	Reference
Celastrus angulatus	LOTUS Database	35616633
Euonymus japonicus	LOTUS Database	35616633
Maytenus boaria	LOTUS Database	35616633
Maytenus disticha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.13	ALOGPS
logP	2	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	167.03 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	150.54 m³·mol⁻¹	ChemAxon
Polarizability	63.08 Å³	ChemAxon
Number of Rings	4	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

14431372

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0281151)

MOL for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0281151 (4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)