NP-MRD: Showing NP-Card for (1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0256749)

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Record Information

Version

2.0

Created at

2022-09-07 21:40:35 UTC

Updated at

2022-09-07 21:40:35 UTC

NP-MRD ID

NP0256749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Gymnosporia cassinoides. Based on a literature review very few articles have been published on (1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072223402D          

 39 42  0  0  1  0            999 V2000
    4.5594    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5354    2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4798   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2178    2.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    3.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6108    3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    4.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    4.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    4.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2001    1.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    3.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 19 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END


  Mrv1652309072223402D          

 39 42  0  0  1  0            999 V2000
    4.5594    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5354    2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4798   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2178    2.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    3.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6108    3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    4.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    4.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    4.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2001    1.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    3.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 19 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0256749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@@H](O)CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O11/c1-15(29)35-14-27-19(32)12-13-26(6,34)28(27)22(37-17(3)31)20(25(4,5)39-28)21(36-16(2)30)23(27)38-24(33)18-10-8-7-9-11-18/h7-11,19-23,32,34H,12-14H2,1-6H3/t19-,20+,21+,22+,23+,26-,27-,28-/m0/s1

> <INCHI_KEY>
BWOVJJVWAQOXMJ-WAPJGYJGSA-N

> <FORMULA>
C28H36O11

> <MOLECULAR_WEIGHT>
548.585

> <EXACT_MASS>
548.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.176488885407935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_LOGP>
1.0295429543333339

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.536567174670541

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67363855837117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0423880675164527

> <JCHEM_POLAR_SURFACE_AREA>
154.89000000000001

> <JCHEM_REFRACTIVITY>
132.39870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <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       8.511   3.116   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   3.434   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.870   4.762   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.199   2.914   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.522   3.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.733   4.112   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.762  -1.356   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.160  -1.269   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.185   1.511   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.656  -0.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.273   4.959   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.985   5.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.282   4.100   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.100   6.231   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.140   6.090   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.858   7.967   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.349   9.102   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.448   8.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.160  10.067   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.326  11.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.780  10.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.068   9.053   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.903   8.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.033   2.135   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.374   3.607   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.209   5.274   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.612   6.005   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.022   6.845   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14   25                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    6   15   35                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   35                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20    6   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   19   14   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-Bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₁

Average Mass

548.5850 Da

Monoisotopic Mass

548.22576 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

Traditional Name

(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@@H](O)CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H36O11/c1-15(29)35-14-27-19(32)12-13-26(6,34)28(27)22(37-17(3)31)20(25(4,5)39-28)21(36-16(2)30)23(27)38-24(33)18-10-8-7-9-11-18/h7-11,19-23,32,34H,12-14H2,1-6H3/t19-,20+,21+,22+,23+,26-,27-,28-/m0/s1

InChI Key

BWOVJJVWAQOXMJ-WAPJGYJGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnosporia cassinoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
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	1.03	ChemAxon
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.4 m³·mol⁻¹	ChemAxon
Polarizability	55.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

8205977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10030406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0256749)

MOL for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0256749 ((1s,2s,5s,6s,7s,8r,9r,12r)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)