NP-MRD: Showing NP-Card for 2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate (NP0248817)

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Record Information

Version

2.0

Created at

2022-09-07 11:12:52 UTC

Updated at

2022-09-07 11:12:52 UTC

NP-MRD ID

NP0248817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate

Description

AC1LBS47 belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate is found in Juniperus chinensis. AC1LBS47 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513032D          

 30 34  0  0  0  0            999 V2000
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   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
    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
    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
    5.5188    3.4029    0.0000 O   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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
M  END

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.6106    3.8126   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.7379   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    3.0043    0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.4608   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.4853    0.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9588   -0.0340    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.3620   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -0.8598   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659   -1.0267   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338   -0.6994    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449   -0.2096    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020   -0.9600    2.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -1.1174    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8552   -1.4853    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -0.6829    0.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9827   -1.5439    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -2.3540    1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -1.3331    2.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.0782    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -0.2787    0.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6084   -0.6378   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.3076   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    0.9288   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    1.2563   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    0.3269   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -0.9140   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -1.2031   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -1.6182    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -0.6904    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    0.3668   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    4.4573   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    4.4535   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    3.2892   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.9657    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -0.2237   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -1.1180   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.0559    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8681   -0.2078    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427   -1.9984    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -1.3112   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.5114    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -2.0502    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    0.7989    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -0.0969   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -1.7289   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.6383   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    2.2145   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -2.1797    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689   -1.1142    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -0.3166    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5 15  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 30  1  0
 30 29  1  0
 29 28  1  0
 28 26  1  0
 26 27  2  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 14  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 16 15  1  0
 11  6  1  0
 27 22  1  0
 10  9  1  0
 26 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  1
 15 40  1  6
 20 43  1  1
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 29 49  1  0
 29 50  1  0
 27 48  1  0
 19 41  1  0
 19 42  1  0
  7 35  1  0
  8 36  1  0
 13 38  1  0
 13 39  1  0
 11 37  1  0
M  END


  Mrv1533004171513032D          

 30 34  0  0  0  0            999 V2000
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   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
    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
    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
    5.5188    3.4029    0.0000 O   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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C1C(CC2=CC=C3OCOC3=C2)COC1=O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-12(23)30-21(14-3-5-17-19(8-14)29-11-27-17)20-15(9-25-22(20)24)6-13-2-4-16-18(7-13)28-10-26-16/h2-5,7-8,15,20-21H,6,9-11H2,1H3

> <INCHI_KEY>
DZEVWDCBSHRAMT-UHFFFAOYSA-N

> <FORMULA>
C22H20O8

> <MOLECULAR_WEIGHT>
412.394

> <EXACT_MASS>
412.115817604

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17926352642665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2H-1,3-benzodioxol-5-yl)({4-[(2H-1,3-benzodioxol-5-yl)methyl]-2-oxooxolan-3-yl})methyl acetate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.826944424333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.438762164923202

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
100.79299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1,3-benzodioxol-5-yl[4-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.925   3.613   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.345   6.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.881   6.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.736   7.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.272   6.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.127   7.937   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.447   9.444   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.542  10.689   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.447  11.935   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.912  11.459   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.912   9.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.057   8.889   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.821   8.293   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.361   8.293   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.837   6.828   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.302   6.352   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16    9                                                       
CONECT   18    7   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    6   21                                                  
CONECT   21   20                                                            
CONECT   22    5   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Value	Source
(2H-1,3-Benzodioxol-5-yl)({4-[(2H-1,3-benzodioxol-5-yl)methyl]-2-oxooxolan-3-yl})methyl acetic acid	Generator

Chemical Formula

C₂₂H₂₀O₈

Average Mass

412.3940 Da

Monoisotopic Mass

412.11582 Da

IUPAC Name

(2H-1,3-benzodioxol-5-yl)({4-[(2H-1,3-benzodioxol-5-yl)methyl]-2-oxooxolan-3-yl})methyl acetate

Traditional Name

2H-1,3-benzodioxol-5-yl[4-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C1C(CC2=CC=C3OCOC3=C2)COC1=O)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C22H20O8/c1-12(23)30-21(14-3-5-17-19(8-14)29-11-27-17)20-15(9-25-22(20)24)6-13-2-4-16-18(7-13)28-10-26-16/h2-5,7-8,15,20-21H,6,9-11H2,1H3

InChI Key

DZEVWDCBSHRAMT-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
Juniperus chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Benzodioxole
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Lactone
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	2.78	ALOGPS
logP	2.83	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.79 m³·mol⁻¹	ChemAxon
Polarizability	40.18 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	Yes	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

541234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate (NP0248817)

MOL for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

3D MOL for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

3D SDF for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

3D-SDF for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

PDB for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

3D PDB for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

SMILES for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

INCHI for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

Structure for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)

3D Structure for NP0248817 (2h-1,3-benzodioxol-5-yl[4-(2h-1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]methyl acetate)