NP-MRD: Showing NP-Card for methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate (NP0164296)

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Record Information

Version

2.0

Created at

2022-09-02 23:08:52 UTC

Updated at

2022-09-02 23:08:52 UTC

NP-MRD ID

NP0164296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

Description

Methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201082D          

 31 32  0  0  1  0            999 V2000
   -0.8195    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    3.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    2.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6771    2.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    3.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    2.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    4.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 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
 18 22  2  0  0  0  0
  7 23  1  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  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
   -4.7288   -1.2232   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -0.5706    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.4327    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -1.9972    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.6077    0.6053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1915   -2.9318    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.7398   -0.4650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6930   -1.2865   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -0.2070   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.9402   -0.6410 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2988    0.1074   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    0.4943   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -0.0415   -2.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500    1.5548   -1.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    1.1295   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    2.7916   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    3.9251   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -1.9704    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -3.2963    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -3.8000    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -2.8841    2.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.7780    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    0.5585   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    0.8814    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    1.3464    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    1.6346    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    0.8082    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8359    1.3196    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274    0.6334   -0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346    2.6702    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744    3.2199   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -0.7771   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256   -2.2880   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -2.2641    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -1.0281    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -1.7142   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -3.1114    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -1.1498    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -2.9702    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -3.6733    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -3.3346   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -2.3759   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -1.1816   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -0.7610   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.2967    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.7462   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.2007   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    1.8149   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    1.9755    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    0.4543    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102    0.5641   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    3.0498   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    2.4521    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    4.8862   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.8836   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    3.8503    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -3.8263   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -4.8232    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.8441    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    1.3542   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.4845   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.7317    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    1.5327    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.6828    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135    4.2562    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4569    3.2512   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2397    2.6886    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  7  9  1  6
  7  8  1  0
  7 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 27  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 10 18  1  0
 18 22  2  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
  5  7  1  0
 19 18  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 16 52  1  0
 16 53  1  0
 14 48  1  6
 15 49  1  0
 15 50  1  0
 15 51  1  0
 10 47  1  6
  9 45  1  0
  9 46  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  6 39  1  0
  6 40  1  0
  6 41  1  0
 22 59  1  0
 20 58  1  0
 19 57  1  0
M  END


  Mrv1652309032201082D          

 31 32  0  0  1  0            999 V2000
   -0.8195    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    3.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    2.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6771    2.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    3.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    2.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    4.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 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
 18 22  2  0  0  0  0
  7 23  1  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  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H](C[C@]1(C)C\C=C/C=C(C(=O)OC)\C(=C)CC[C@H]1C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O5/c1-7-18(2)24(27)31-23(21-13-15-30-17-21)16-26(5)14-9-8-10-22(25(28)29-6)19(3)11-12-20(26)4/h8-10,13,15,17-18,20,23H,3,7,11-12,14,16H2,1-2,4-6H3/b9-8-,22-10+/t18-,20-,23-,26+/m1/s1

> <INCHI_KEY>
DFBLOPUOIWLWAP-LWRJVXEFSA-N

> <FORMULA>
C26H36O5

> <MOLECULAR_WEIGHT>
428.569

> <EXACT_MASS>
428.256274259

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.400990125190404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
6.4111751513333335

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888568298417311

> <JCHEM_POLAR_SURFACE_AREA>
65.74

> <JCHEM_REFRACTIVITY>
123.18970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.530   2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.914   3.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.904   4.402   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.377   5.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.860   6.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   7.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.870   4.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.119   6.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.463   4.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.131   4.167   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.464   4.937   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.464   6.477   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.798   4.167   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.798   2.627   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.132   4.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.465   4.167   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.797   6.477   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.551   7.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.027   8.847   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.567   8.847   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.043   7.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.397   3.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.407   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.934   0.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.451   0.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.441   1.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.957   1.508   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.947   2.687   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.484   0.061   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.494  -1.119   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   23                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   10   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23    7   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    2   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₆O₅

Average Mass

428.5690 Da

Monoisotopic Mass

428.25627 Da

IUPAC Name

methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

Traditional Name

methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-{[(2R)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H](C[C@]1(C)C\C=C/C=C(C(=O)OC)\C(=C)CC[C@H]1C)C1=COC=C1

InChI Identifier

InChI=1S/C26H36O5/c1-7-18(2)24(27)31-23(21-13-15-30-17-21)16-26(5)14-9-8-10-22(25(28)29-6)19(3)11-12-20(26)4/h8-10,13,15,17-18,20,23H,3,7,11-12,14,16H2,1-2,4-6H3/b9-8-,22-10+/t18-,20-,23-,26+/m1/s1

InChI Key

DFBLOPUOIWLWAP-LWRJVXEFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Furan
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	6.74	ALOGPS
logP	6.41	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.19 m³·mol⁻¹	ChemAxon
Polarizability	48.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163027981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate (NP0164296)

MOL for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

3D MOL for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

3D SDF for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

3D-SDF for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

PDB for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

3D PDB for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

SMILES for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

INCHI for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

Structure for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)

3D Structure for NP0164296 (methyl (1e,3z,6s,7r)-6-[(2r)-2-(furan-3-yl)-2-{[(2r)-2-methylbutanoyl]oxy}ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate)