NP-MRD: Showing NP-Card for 2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate (NP0257226)

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Record Information

Version

2.0

Created at

2022-09-07 22:17:39 UTC

Updated at

2022-09-07 22:17:39 UTC

NP-MRD ID

NP0257226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate

Description

2,4,5-Tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200172D          

 34 34  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  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
 32 34  1  0  0  0  0
M  END

     RDKit          3D

 68 68  0  0  0  0  0  0  0  0999 V2000
   -1.0863    5.4134    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    3.9392    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    3.2155    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    3.8721    2.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    1.7396    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7423   -0.3973    2.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.3273    3.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -1.1352    3.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -2.1314    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -2.8765    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -2.7652   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -4.0540   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -4.4288   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   -5.9005   -2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -3.6040   -2.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -2.0502   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.7568   -1.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -3.0421   -3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -3.8301   -4.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -2.6022   -3.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -0.7599   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.0298   -1.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4357   -0.4126   -2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -0.3815   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    0.3813   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    1.8415   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    2.5061    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    1.7829    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    3.9769    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    5.9178    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1123    5.7262    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6526    4.8547    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    4.0625    3.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    3.2619    3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -0.2300    4.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.3386    4.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    0.3799    3.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -2.6628    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -2.5278    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -3.9697    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -6.4709   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -6.1515   -1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -6.1361   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -3.5052   -5.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -3.6731   -3.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -4.8994   -4.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.0323   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -1.3185   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.4076   -2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -0.3530   -3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -1.4646   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -0.1491    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.0126   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 30 31  1  0
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 32 34  1  0
 26  8  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
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 34 68  1  0
M  END


  Mrv1652309082200172D          

 34 34  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 26  2  0  0  0  0
  8 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1=C(OC(C)=O)C(C)=C(OC(C)=O)C(OC(C)=O)=C1C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O8/c1-10-15(4)26(30)34-25-21(16(5)13-11-12-14(2)3)24(33-20(9)29)22(31-18(7)27)17(6)23(25)32-19(8)28/h10,12,16H,11,13H2,1-9H3

> <INCHI_KEY>
ZYYMPNZPQKLACB-UHFFFAOYSA-N

> <FORMULA>
C26H34O8

> <MOLECULAR_WEIGHT>
474.55

> <EXACT_MASS>
474.225368055

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.252261153156105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate

> <JCHEM_LOGP>
5.592246352666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4999604456113955

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
128.3005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21    8   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

View in JSmol

Synonyms

Value	Source
2,4,5-Tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₆H₃₄O₈

Average Mass

474.5500 Da

Monoisotopic Mass

474.22537 Da

IUPAC Name

2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate

Traditional Name

2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1=C(OC(C)=O)C(C)=C(OC(C)=O)C(OC(C)=O)=C1C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C26H34O8/c1-10-15(4)26(30)34-25-21(16(5)13-11-12-14(2)3)24(33-20(9)29)22(31-18(7)27)17(6)23(25)32-19(8)28/h10,12,16H,11,13H2,1-9H3

InChI Key

ZYYMPNZPQKLACB-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Bisabolane sesquiterpenoid
Tetracarboxylic acid or derivatives
P-cymene
Phenol ester
Phenoxy compound
Fatty acid ester
Toluene
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.59	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	128.3 m³·mol⁻¹	ChemAxon
Polarizability	50.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

163016316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate (NP0257226)

MOL for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

3D MOL for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

3D SDF for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

3D-SDF for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

PDB for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

3D PDB for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

SMILES for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

INCHI for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

Structure for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)

3D Structure for NP0257226 (2,4,5-tris(acetyloxy)-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl 2-methylbut-2-enoate)