NP-MRD: Showing NP-Card for {5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid (NP0258254)

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Record Information

Version

2.0

Created at

2022-09-07 23:37:22 UTC

Updated at

2022-09-07 23:37:22 UTC

NP-MRD ID

NP0258254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid

Description

2-{5,5,9,11-Tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]Hexadecan-13-ylidene}acetic acid belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. {5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid is found in Acritopappus confertus. Based on a literature review very few articles have been published on 2-{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]Hexadecan-13-ylidene}acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201372D          

 25 28  0  0  0  0            999 V2000
    3.2800   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    1.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    3.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724    1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    0.8942    0.0000 O   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  2  0  0  0  0
  5  6  1  4  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
  9 25  1  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.2398   -1.0120   -2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.1285   -1.1253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8051    0.4835   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.5161   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.3342    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    0.7035   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    1.5762   -1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    0.7835   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -1.6790    0.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6413   -2.1592    0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -1.3128    0.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2273   -1.9413    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -1.3745    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -1.6809    2.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -0.4469    0.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0949    0.0332   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -0.6920   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.3406    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    1.4868   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    2.3950    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    1.7960   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.5813    0.3991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7760    1.0034    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    0.0089    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0561   -1.3398    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -1.5720   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -1.7716   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.6021   -3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    1.0536   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    0.4056   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.5120   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484   -1.0522    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.4815    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -2.4739    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -3.0230    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -2.0235    2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -1.0653   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -1.7629   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -0.5038   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.2567   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -1.4203    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    0.0602    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886    0.1741    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.6950   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    1.8831    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    3.3633   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    2.6016    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    2.5157   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    1.5666   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.3687    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.9353    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    2.0275    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.7331    0.8619 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
  4  5  2  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  4  9  1  0
  9 25  1  0
 25 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 11 10  1  0
 24  2  1  0
 10  9  1  0
 24 11  1  0
 22 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  1
 12 35  1  0
 12 36  1  0
 15 37  1  6
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  1
M  END


  Mrv1652309082201372D          

 25 28  0  0  0  0            999 V2000
    3.2800   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -1.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    1.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    3.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724    1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    0.8942    0.0000 O   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  2  0  0  0  0
  5  6  1  4  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=CC(O)=O)C2OC3(CC(=O)C4C(C)(C)CCCC4(C)C13)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-11-8-12(9-14(22)23)17-24-20(25-17)10-13(21)16-18(2,3)6-5-7-19(16,4)15(11)20/h9,11,15-17H,5-8,10H2,1-4H3,(H,22,23)

> <INCHI_KEY>
IZFWOIUEWBPLPY-UHFFFAOYSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94482677559487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0^{1,10}.0^{4,9}]hexadecan-13-ylidene}acetic acid

> <JCHEM_LOGP>
4.125500186666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.349517883275144

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.230867782476022

> <JCHEM_PKA_STRONGEST_BASIC>
-4.263076888420625

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
91.5564

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0^{1,10}.0^{4,9}]hexadecan-13-ylidene}acetic acid

> <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       6.123  -0.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.884   0.296   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.502  -0.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.026   0.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.815  -0.844   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.033  -2.368   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.177  -3.320   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.463  -2.941   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.789   1.698   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.458   3.149   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.068   3.023   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.792   4.445   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.335   4.766   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.838   6.222   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.342   3.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.861   3.828   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.345   5.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.200   4.588   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.842   2.641   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.304   1.198   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.786   0.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.805   2.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.269   0.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.233   1.859   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.315   1.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
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   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24   25                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22    2   11                                                  
CONECT   25   11    9                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0,.0,]hexadecan-13-ylidene}acetate	Generator

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

2-{5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0^{1,10}.0^{4,9}]hexadecan-13-ylidene}acetic acid

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CC(=CC(O)=O)C2OC3(CC(=O)C4C(C)(C)CCCC4(C)C13)O2

InChI Identifier

InChI=1S/C20H28O5/c1-11-8-12(9-14(22)23)17-24-20(25-17)10-13(21)16-18(2,3)6-5-7-19(16,4)15(11)20/h9,11,15-17H,5-8,10H2,1-4H3,(H,22,23)

InChI Key

IZFWOIUEWBPLPY-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
Acritopappus confertus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Ketone
1,3-dioxetane
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.13	ChemAxon
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.56 m³·mol⁻¹	ChemAxon
Polarizability	37.94 Å³	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

162875657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid (NP0258254)

MOL for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

3D MOL for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

3D SDF for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

3D-SDF for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

PDB for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

3D PDB for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

SMILES for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

INCHI for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

Structure for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)

3D Structure for NP0258254 ({5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene}acetic acid)