NP-MRD: Showing NP-Card for 3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane (NP0252405)

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Record Information

Version

2.0

Created at

2022-09-07 15:54:31 UTC

Updated at

2022-09-07 15:54:31 UTC

NP-MRD ID

NP0252405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane

Description

3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. 3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane is found in Aglaia leptantha, Beilschmiedia tsangii, Bonamia spectabilis, Piper solmsianum, Rhaphidophora decursiva and Virola surinamensis. 3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504052D          

 31 33  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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  2  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
  7 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
  5 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
 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
 15 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
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 20 31  1  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
   -2.9579   -2.8869    2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -1.6908    3.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.4764    2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -0.3391    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.8828    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.0913    0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842    0.4900    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    0.9213   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2300    0.2709   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    1.0141   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    0.4165   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.1368   -1.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    2.5372   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.9487   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116   -1.5646   -1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -2.0624   -2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -1.6794   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -3.0363   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -3.8773   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -1.0864   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    0.7936   -2.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4210   -0.2812   -2.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    0.5826   -1.3799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6353   -0.8837   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    1.9741    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    1.8614    2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    2.9578    2.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    4.2098    2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    0.6045    2.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328    0.4944    3.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4746    0.1958    3.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -3.4051    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -3.5997    3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -2.6165    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.1729    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    2.1898   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.0240   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    2.1008   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    2.9699   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    2.8344   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    2.9619   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -2.3409   -3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -1.2666   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860   -2.9765   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -3.5970   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -4.9348   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -3.7425    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -1.6538   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.7498   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -0.0477   -3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.1766   -3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -1.3035   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.1330   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -1.0856   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -1.5276   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -1.1622   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    2.9604    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    4.6136    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    4.8882    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    4.2059    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0338   -0.2212    4.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9845    1.1282    3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662   -0.5512    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 29  3  1  0
 23  6  1  0
 20  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
 25 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
  6 36  1  6
  8 37  1  1
 21 49  1  6
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  6
 24 54  1  0
 24 55  1  0
 24 56  1  0
 10 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
M  END


  Mrv1533004161504052D          

 31 33  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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  2  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
  7 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
  5 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
 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
 15 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
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3

> <INCHI_KEY>
ZPINJJOPURFFNV-UHFFFAOYSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.171691559432574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.8827453349999987

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8865422782624868

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
116.84149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane

> <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  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.977  -6.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.882  -8.096   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.256  -9.502   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.661  -9.985   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.130 -10.146   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.382  -7.333   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   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₇

Average Mass

432.5130 Da

Monoisotopic Mass

432.21480 Da

IUPAC Name

3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane

Traditional Name

3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3

InChI Key

ZPINJJOPURFFNV-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
Aglaia leptantha	LOTUS Database	35616633
Beilschmiedia tsangii	LOTUS Database	35616633
Bonamia spectabilis	LOTUS Database	35616633
Piper solmsianum	LOTUS Database	35616633
Rhaphidophora decursiva	LOTUS Database	35616633
Virola surinamensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.12	ALOGPS
logP	3.88	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.84 m³·mol⁻¹	ChemAxon
Polarizability	47.17 Å³	ChemAxon
Number of Rings	3	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

4485701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane (NP0252405)

MOL for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

3D MOL for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

3D SDF for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

3D-SDF for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

PDB for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

3D PDB for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

SMILES for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

INCHI for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

Structure for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)

3D Structure for NP0252405 (3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane)