NP-MRD: Showing NP-Card for 6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole (NP0280697)

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Record Information

Version

2.0

Created at

2022-09-09 06:37:54 UTC

Updated at

2022-09-09 06:37:54 UTC

NP-MRD ID

NP0280697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole

Description

6-[2,3-Dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2H-1,3-benzodioxole belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. 6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole is found in Mosla scabra. 6-[2,3-Dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2H-1,3-benzodioxole is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520502D          

 29 32  0  0  0  0            999 V2000
    1.8053    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    4.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    4.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    1.4199    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
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    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  1  0  0  0  0
  3  4  2  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
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  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
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.8021   -1.8298   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -2.4130   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.5137   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -0.2257   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    0.6511   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    1.9370   -1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    2.3719   -2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.2799   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    1.2411    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4181    2.0200    1.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1287    3.3388    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    2.0938    1.1242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5176    2.9222   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    0.6296    0.6966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8838   -0.0622    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.1842    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -0.4961   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -0.2167    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    0.7706    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -1.4743   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -1.7450   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -1.0372   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -2.7721   -2.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -3.4870   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908   -2.3346   -1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -1.0124    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.8863    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -3.1742    0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -3.6258    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689   -0.9384   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -2.5876   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -1.5424   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    0.0613   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    2.1239   -3.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    2.0356   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    3.5049   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.8417   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    1.3970    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    4.0897    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    3.6997    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    3.1518    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7962    2.2812   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    3.6229   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    3.6037    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    0.1414    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    0.9487    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983    0.7572    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    0.5931    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106    1.7515    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -1.2871   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -3.9935   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941   -4.0995   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -1.3188    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -4.7383    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -3.3115    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -3.1178    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 20  2  0
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 22 15  1  0
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 15 14  1  0
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 10 11  1  0
 10  9  1  0
  9  8  1  0
  8  5  2  0
  5  6  1  0
  6  7  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3 27  1  0
 27 28  1  0
 28 29  1  0
 27 26  2  0
 16 17  1  0
  9 14  1  0
 26  8  1  0
 21 20  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 24 52  1  0
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 22 51  1  0
 16 47  1  0
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  9 37  1  6
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  4 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 26 54  1  0
M  END


  Mrv1533004231520502D          

 29 32  0  0  0  0            999 V2000
    1.8053    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    4.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    4.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    5.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    1.4199    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
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    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  1  0  0  0  0
  3  4  2  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
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  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
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=CC(=C1)C1C(C)C(C)C1C1=C(OC)C=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-12-13(2)22(15-9-17(25-4)18(26-5)10-16(15)24-3)21(12)14-7-19(27-6)23-20(8-14)28-11-29-23/h7-10,12-13,21-22H,11H2,1-6H3

> <INCHI_KEY>
ZOPMRKPKXCYODT-UHFFFAOYSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.99934264204916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.186507395666666

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.155666189197679

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
108.4081

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       3.370  11.205   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.910  11.205   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.680   9.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.220   9.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.990   8.538   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.530   8.538   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.300   9.871   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.220   7.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.680   7.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.910   8.538   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.370   8.538   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.600   9.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.990   5.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.477   5.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.811   6.242   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.079   3.984   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.849   2.651   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₆

Average Mass

400.4710 Da

Monoisotopic Mass

400.18859 Da

IUPAC Name

6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2H-1,3-benzodioxole

Traditional Name

6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=CC(=C1)C1C(C)C(C)C1C1=C(OC)C=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C23H28O6/c1-12-13(2)22(15-9-17(25-4)18(26-5)10-16(15)24-3)21(12)14-7-19(27-6)23-20(8-14)28-11-29-23/h7-10,12-13,21-22H,11H2,1-6H3

InChI Key

ZOPMRKPKXCYODT-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
Mosla scabra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Cyclobutane lignans

Sub Class

Not Available

Direct Parent

Cyclobutane lignans

Alternative Parents

Substituents

Cyclobutane lignan skeleton
Dibenzylbutane lignan skeleton
Stilbene
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	4.23	ALOGPS
logP	4.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.41 m³·mol⁻¹	ChemAxon
Polarizability	44 Å³	ChemAxon
Number of Rings	4	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

78385328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole (NP0280697)

MOL for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

3D MOL for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

3D SDF for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

3D-SDF for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

PDB for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

3D PDB for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

SMILES for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

INCHI for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

Structure for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)

3D Structure for NP0280697 (6-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-2h-1,3-benzodioxole)