NP-MRD: Showing NP-Card for 4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate (NP0198208)

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Record Information

Version

2.0

Created at

2022-09-04 16:37:10 UTC

Updated at

2022-09-04 16:37:10 UTC

NP-MRD ID

NP0198208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate

Description

4-(3-{[(3-Methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate is found in Anisopappus pinnatifidus. 4-(3-{[(3-Methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511352D          

 25 26  0  0  0  0            999 V2000
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.3645    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
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.3171    1.5642   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    1.2304   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635    0.6254   -0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8578    1.5234    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -0.7866    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -1.0648    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -1.3311   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -1.0644    1.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -1.3378    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -2.6560    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -2.9782    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -2.0104    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -2.4738    0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9847   -3.6665   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -2.6065   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6063   -1.6796   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -0.7318   -1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.1999   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.2783    0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1598    1.1329   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585    2.0767   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    1.2712    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    2.9258   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.7207    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -0.3798    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    1.3657   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    1.0543   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    2.6690   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    2.1334   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0550    0.5030   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3043    0.5955   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304    0.9855    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    1.8052    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436    2.3939    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -1.1948    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -1.3743   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -3.4125    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102   -4.0219    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -2.8891    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -2.8363   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -1.2046   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -2.3065   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.5110   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    1.7024   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237    2.7599    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    0.1808    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    1.4680    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    1.6081    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.3960   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    3.8453    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    3.1952   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    0.0775    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    0.6499    0.7279 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 24  1  0
 24 25  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 25  9  1  0
 15 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
 10 37  1  0
 11 38  1  0
 24 52  1  0
 25 53  1  0
 13 39  1  1
 15 40  1  1
 16 41  1  0
 16 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END


  Mrv1533004241511352D          

 25 26  0  0  0  0            999 V2000
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.3645    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
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(=O)OC1=CC=C(C=C1)C1OC1COC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-5-14(4)11-19(22)24-16-8-6-15(7-9-16)20-17(25-20)12-23-18(21)10-13(2)3/h6-9,13-14,17,20H,5,10-12H2,1-4H3

> <INCHI_KEY>
GBPPJYKZXGTQRC-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40108142417808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.464132003333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.25269261622321

> <JCHEM_POLAR_SURFACE_AREA>
65.13

> <JCHEM_REFRACTIVITY>
93.7267

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate

> <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      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.771  -0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.105   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.771   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.437   1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.771   3.644   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.437   4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.437   5.954   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.104   6.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770   5.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.104   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564   6.724   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   8.057   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.104   6.724   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.437   5.954   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.771   6.724   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.105   5.954   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.105   4.414   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.438   6.724   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.772   5.954   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.106   6.724   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.772   4.414   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoic acid	Generator

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate

Traditional Name

4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CC(=O)OC1=CC=C(C=C1)C1OC1COC(=O)CC(C)C

InChI Identifier

InChI=1S/C20H28O5/c1-5-14(4)11-19(22)24-16-8-6-15(7-9-16)20-17(25-20)12-23-18(21)10-13(2)3/h6-9,13-14,17,20H,5,10-12H2,1-4H3

InChI Key

GBPPJYKZXGTQRC-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
Anisopappus pinnatifidus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.39	ALOGPS
logP	4.46	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	93.73 m³·mol⁻¹	ChemAxon
Polarizability	39.4 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate (NP0198208)

MOL for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

3D MOL for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

3D SDF for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

3D-SDF for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

PDB for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

3D PDB for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

SMILES for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

INCHI for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

Structure for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)

3D Structure for NP0198208 (4-(3-{[(3-methylbutanoyl)oxy]methyl}oxiran-2-yl)phenyl 3-methylpentanoate)