NP-MRD: Showing NP-Card for 2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide (NP0138379)

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Record Information

Version

1.0

Created at

2022-05-31 17:57:03 UTC

Updated at

2022-05-31 17:57:03 UTC

NP-MRD ID

NP0138379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide

Description

137809-97-3 Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide is found in Hyptis capitata and Zanthoxylum nitidum. 137809-97-3 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520122D          

 26 30  0  0  0  0            999 V2000
    3.1693    5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    3.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    5.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    6.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  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  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  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.0822   -2.8326   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -2.1878   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -2.5351   -1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -1.5664   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -0.5501   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    0.6903   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    0.4605    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.2888    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    0.0742    1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    0.0241    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829    0.1949   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.4100   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011    0.1001   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    0.1721   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557   -0.1722    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -0.9262   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -0.2315    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    0.1710    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.3812    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    1.8076   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    1.0225   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -0.1919    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -0.5959    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.7143    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.2868    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    1.2110   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180   -2.0747   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -1.1364   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    1.2407   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    1.3629    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.3185    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   -0.0623    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    0.5426   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0003   -0.6236   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7269    1.1847   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    0.5833    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -0.9924    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    2.0156   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    2.7458   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -1.5399    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -0.1354   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.7799    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 15  1  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 16  2  1  0
 23 18  1  0
 12  7  1  0
 22 21  1  0
 11 10  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 14 34  1  0
 14 35  1  0
 12 33  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 25 41  1  0
 25 42  1  0
 23 40  1  0
M  END


  Mrv1533004161520122D          

 26 30  0  0  0  0            999 V2000
    3.1693    5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    3.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    5.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    6.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  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  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  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1OCC(CC2=CC=C3OCOC3=C2)=C1CC1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8H,5-6,9-11H2

> <INCHI_KEY>
DQUXXEYAJDQQTP-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.342

> <EXACT_MASS>
352.094688235

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6776919072778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis[(2H-1,3-benzodioxol-5-yl)methyl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.5787395603333336

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.13509162897742

> <JCHEM_PKA_STRONGEST_BASIC>
-4.438976269031851

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
90.81230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       5.916   9.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.821   8.293   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.361   8.293   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.837   6.828   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.345   6.828   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.881   6.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.736   7.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.272   6.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.127   7.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.447   9.444   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.542  10.689   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.447  11.935   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.912  11.459   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.912   9.919   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.057   8.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15    8                                                       
CONECT   17    5   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆O₆

Average Mass

352.3420 Da

Monoisotopic Mass

352.09469 Da

IUPAC Name

3,4-bis[(2H-1,3-benzodioxol-5-yl)methyl]-2,5-dihydrofuran-2-one

Traditional Name

3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)-5H-furan-2-one

CAS Registry Number

137809-97-3

SMILES

O=C1OCC(CC2=CC=C3OCOC3=C2)=C1CC1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8H,5-6,9-11H2

InChI Key

DQUXXEYAJDQQTP-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
Hyptis capitata	LOTUS Database	35616633
Zanthoxylum nitidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
2-furanone
Benzenoid
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	2.59	ALOGPS
logP	3.58	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.81 m³·mol⁻¹	ChemAxon
Polarizability	35.68 Å³	ChemAxon
Number of Rings	5	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

11851336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide (NP0138379)

MOL for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

3D MOL for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

3D SDF for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

3D-SDF for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

PDB for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

3D PDB for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

SMILES for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

INCHI for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

Structure for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)

3D Structure for NP0138379 (2,3-Di(3',4'-methylenedioxybenzyl)-2-buten-4-olide)