NP-MRD: Showing NP-Card for 4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one (NP0229725)

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Record Information

Version

2.0

Created at

2022-09-06 09:54:39 UTC

Updated at

2022-09-06 09:54:39 UTC

NP-MRD ID

NP0229725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one

Description

4,19-Dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]Icosa-1(19),6,9,16-tetraen-12-yn-18-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one is found in Phacelocarpus peperocarpos. 4,19-Dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]Icosa-1(19),6,9,16-tetraen-12-yn-18-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505472D          

 25 26  0  0  0  0            999 V2000
    1.3193   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    0.6531    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    3.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -1.3988    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    1.1889    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
  5 25  1  0  0  0  0
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.1569    0.6541   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -0.0211   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.2928   -0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0183   -0.4241    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -1.6249    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -1.7625    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -2.8301    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.8717    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -3.8111    1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -4.7538    2.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -2.6475    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -2.4494    3.1058 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -2.8930   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.5940   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -0.6775   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    0.0685   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    1.0180    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    1.3208    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    1.9776    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    3.0957    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    2.6004   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    1.8786   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0143    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    1.7686   -0.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8338    2.5012   -1.8375 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    0.2055   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    0.4754   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    1.7095   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    0.1934    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -1.1210   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.1151   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -4.7644    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -3.1013   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -3.6997   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.8491   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -1.2037   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    2.0150   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720    0.6598    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    0.9861    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    1.6778    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    3.6569    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    3.8182    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    2.8465   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.1719   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    3.0749    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    1.2993    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    2.2343    0.4700 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  1  0
  5 11  2  0
 11 12  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7  6  1  0
 24  3  1  0
  6  5  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
  8 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  1
M  END


  Mrv1533004201505472D          

 25 26  0  0  0  0            999 V2000
    1.3193   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    0.6531    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    3.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -1.3988    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    1.1889    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC2=C(Br)C(=O)C=C(CCC#CCC=CCC=CCC1Br)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22Br2O3/c1-2-18-16(21)13-11-9-7-5-3-4-6-8-10-12-15-14-17(23)19(22)20(24-15)25-18/h3,5,9,11,14,16,18H,2,4,7,10,12-13H2,1H3

> <INCHI_KEY>
TXUVKVIZMJASCN-UHFFFAOYSA-N

> <FORMULA>
C20H22Br2O3

> <MOLECULAR_WEIGHT>
470.201

> <EXACT_MASS>
467.993571

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.76863928875019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.627375267666665

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.847943560637244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.972249709184472

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
122.1294

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       2.463  -1.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.957  -1.576   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.384  -0.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.847  -0.195   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.278   1.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.940   1.998   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      -0.389   1.219   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       0.930   3.537   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.409   4.299   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.259   4.316   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.779   3.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.210   4.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.433   5.967   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.864   6.536   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.073   5.581   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.504   6.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.712   5.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.489   3.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.058   3.103   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.835   1.579   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.404   1.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.181  -0.514   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.750  -1.083   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0       5.560  -2.611   0.000  0.00  0.00          Br+0
HETATM   25  O   UNK     0       3.463   2.219   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    3   24                                                  
CONECT   24   23                                                            
CONECT   25   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂Br₂O₃

Average Mass

470.2010 Da

Monoisotopic Mass

467.99357 Da

IUPAC Name

4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one

Traditional Name

4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one

CAS Registry Number

Not Available

SMILES

CCC1OC2=C(Br)C(=O)C=C(CCC#CCC=CCC=CCC1Br)O2

InChI Identifier

InChI=1S/C20H22Br2O3/c1-2-18-16(21)13-11-9-7-5-3-4-6-8-10-12-15-14-17(23)19(22)20(24-15)25-18/h3,5,9,11,14,16,18H,2,4,7,10,12-13H2,1H3

InChI Key

TXUVKVIZMJASCN-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
Phacelocarpus peperocarpos	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Pyranone
Aryl bromide
Aryl halide
Heteroaromatic compound
Vinylogous ester
Cyclic ketone
Ether
Oxacycle
Organobromide
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alkyl halide
Organooxygen compound
Alkyl bromide
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	6.07	ALOGPS
logP	6.63	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	17.85	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	122.13 m³·mol⁻¹	ChemAxon
Polarizability	41.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

72733147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one (NP0229725)

MOL for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

3D MOL for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

3D SDF for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

3D-SDF for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

PDB for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

3D PDB for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

SMILES for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

INCHI for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

Structure for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)

3D Structure for NP0229725 (4,19-dibromo-3-ethyl-2,20-dioxabicyclo[14.3.1]icosa-1(19),6,9,16-tetraen-12-yn-18-one)