NP-MRD: Showing NP-Card for methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate (NP0302726)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 16:29:43 UTC

Updated at

2022-09-10 16:29:43 UTC

NP-MRD ID

NP0302726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate

Description

Methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate is found in Miliusa balansae. Methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506412D          

 33 35  0  0  0  0            999 V2000
   -3.3603   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -5.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -5.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -3.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -4.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -3.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -4.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -3.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.0198    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.5617    1.3443   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    1.1326   -0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.7524    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    0.6216    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.5157    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.7609    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -1.3591    1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -1.4735    0.6198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2998   -1.2855   -0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9892   -1.1553   -1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -0.4301   -2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -0.3853   -4.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -1.0579   -4.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -1.7911   -3.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -1.8287   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -0.1584    0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8437   -0.0830   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.8311    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.8296   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    1.0296   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    2.0486   -2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    3.3888   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    0.4069   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892    0.8178   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -0.5750    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -1.1029    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.0886    1.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2051   -0.6312    2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.4058    3.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.0148    4.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    0.2087    5.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    1.0143    4.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.5691    3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7655   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    1.0046    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    2.4374   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    0.7695   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    1.3351    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -2.6056    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -2.1194   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.0834   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.2148   -4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.9919   -5.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -2.3215   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -2.4200   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    0.8121    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    1.4990   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    3.5800   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    3.6452   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    4.0199   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -1.8646    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -1.5614   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -0.2938    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -1.9774    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -2.3727    3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -1.6591    5.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.5814    6.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.9807    4.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.1970    2.3850 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 27  1  0
 27 16  1  0
 16  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  9  8  1  0
 15 10  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  1
 27 54  1  6
 16 46  1  1
  9 40  1  6
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
M  END


  Mrv1533004251506412D          

 33 35  0  0  0  0            999 V2000
   -3.3603   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -5.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -5.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -3.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -4.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -3.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -4.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -3.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.0198    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(=O)C1C(C(C1C1=CC=CC=C1)C(=O)C=C(OC)C(=O)OC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O7/c1-31-20(26(30)33-3)14-18(27)24-22(16-10-6-4-7-11-16)25(19(28)15-21(29)32-2)23(24)17-12-8-5-9-13-17/h4-14,22-25H,15H2,1-3H3

> <INCHI_KEY>
GZHZRBVCZQHZBZ-UHFFFAOYSA-N

> <FORMULA>
C26H26O7

> <MOLECULAR_WEIGHT>
450.487

> <EXACT_MASS>
450.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.909052507218234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.918611852333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.39419427619418

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39014115291019

> <JCHEM_PKA_STRONGEST_BASIC>
-4.999528148953301

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000001

> <JCHEM_REFRACTIVITY>
121.8374

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -6.273  -4.733   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.939  -5.503   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.605  -4.733   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.605  -3.193   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.272  -5.503   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.938  -4.733   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.938  -3.193   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.396  -5.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.883  -5.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.282  -6.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.794  -6.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.024  -8.324   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.794  -9.658   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.024 -10.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.516 -10.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.286  -9.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.516  -8.324   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.616  -7.362   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.616  -8.902   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.949  -6.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.283  -7.362   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.283  -8.902   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.617  -9.672   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.617  -6.592   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.617  -5.052   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.950  -7.362   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.284  -6.592   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.653  -3.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.883  -2.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.653  -1.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.193  -1.103   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.963  -2.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.193  -3.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10    8   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28    9   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoic acid	Generator

Chemical Formula

C₂₆H₂₆O₇

Average Mass

450.4870 Da

Monoisotopic Mass

450.16785 Da

IUPAC Name

methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate

Traditional Name

methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)C1C(C(C1C1=CC=CC=C1)C(=O)C=C(OC)C(=O)OC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H26O7/c1-31-20(26(30)33-3)14-18(27)24-22(16-10-6-4-7-11-16)25(19(28)15-21(29)32-2)23(24)17-12-8-5-9-13-17/h4-14,22-25H,15H2,1-3H3

InChI Key

GZHZRBVCZQHZBZ-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
Miliusa balansae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Beta-keto acids and derivatives

Direct Parent

Beta-keto acids and derivatives

Alternative Parents

Substituents

Beta-keto acid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Acryloyl-group
Vinylogous ester
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Enone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.66	ALOGPS
logP	3.92	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.84 m³·mol⁻¹	ChemAxon
Polarizability	46.91 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate (NP0302726)

MOL for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

3D MOL for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

3D SDF for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

3D-SDF for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

PDB for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

3D PDB for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

SMILES for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

INCHI for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

Structure for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)

3D Structure for NP0302726 (methyl 2-methoxy-4-[3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate)