NP-MRD: Showing NP-Card for 2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate (NP0162487)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 20:53:31 UTC

Updated at

2022-09-02 20:53:31 UTC

NP-MRD ID

NP0162487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate

Description

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. 2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate is found in Helichrysum italicum. Based on a literature review very few articles have been published on 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222532D          

 35 36  0  0  1  0            999 V2000
    2.1190   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5505   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9795   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6939   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4084   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6508   -1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    0.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.7872    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 24  2  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 28 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
    5.4184   -0.0137   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -1.1574   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -2.3812   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -2.1695   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -1.8720   -2.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -1.8022   -3.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -1.6395   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -0.1500   -2.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.1228   -3.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -0.5454   -1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.2258   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431   -0.9094   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -0.5578   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -1.1854   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3666   -0.5682    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5535    0.8749    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682    1.3526    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1389    0.7395    2.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6145    1.0777    2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4895    0.4776    3.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9451    0.6489    3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4779    2.0173    3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0543    2.8329    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862   -1.2408   -1.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1992    0.0349   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168   -0.1601   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065    0.5288   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905    0.1991    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402    0.9392    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9303    0.6704    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    1.8724   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2881   -0.8445    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989   -1.5346    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096   -1.1942    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   -1.7160   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.0644   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    0.8708   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -3.2338   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -2.7083   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -2.1016   -3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.1505   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.1987   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.3467   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.2321   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -0.2054   -4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -0.1096   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.6426   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    0.8657   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.5952   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.5993   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -2.0119   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    0.5374   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -0.8672   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545   -2.3014   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0036   -1.2078    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5909    1.1354    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    1.4215   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    2.4545    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    1.2697    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026    1.2338    3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9946   -0.3325    3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6955    2.1939    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8960    0.7065    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2319   -0.6254    3.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    0.9077    4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2637    0.1775    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4986    0.0054    4.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6032    2.0481    3.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0327    2.5372    4.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6905    2.2237    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3843    3.6779    2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0123    3.3335    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513   -2.0104   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6009    0.0917   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    0.9572   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7849    1.3428   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    1.2816    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1620   -0.4159    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    0.9210    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0687   -1.1002    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9120   -2.3389    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 35 24  1  0
 34 26  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 22 68  1  0
 22 69  1  0
 21 66  1  0
 21 67  1  0
 20 64  1  0
 20 65  1  0
 19 62  1  0
 19 63  1  0
 18 60  1  0
 18 61  1  0
 17 58  1  0
 17 59  1  0
 16 56  1  0
 16 57  1  0
 15 55  1  0
 14 54  1  0
 13 52  1  0
 13 53  1  0
 12 50  1  0
 12 51  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  8 42  1  0
  8 43  1  0
  7 40  1  0
  7 41  1  0
  3 38  1  0
  3 39  1  0
  1 36  1  0
  1 37  1  0
 24 73  1  6
 25 74  1  0
 25 75  1  0
 27 76  1  0
 32 80  1  0
 33 81  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
M  END


  Mrv1652309022222532D          

 35 36  0  0  1  0            999 V2000
    2.1190   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5505   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9795   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6939   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4084   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6508   -1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    0.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.7872    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 24  2  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 28 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(=C)[C@H]1CC2=CC(=CC=C2O1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(33)34-24-25(2)30-23-28-22-27(26(3)32)20-21-29(28)35-30/h11-12,20-22,30H,2,4-10,13-19,23-24H2,1,3H3/t30-/m1/s1

> <INCHI_KEY>
XHZDCOHEWFWFQX-SSEXGKCCSA-N

> <FORMULA>
C31H46O4

> <MOLECULAR_WEIGHT>
482.705

> <EXACT_MASS>
482.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.03826037982526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate

> <ALOGPS_LOGP>
8.17

> <JCHEM_LOGP>
8.614987159333335

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.274339152303767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890503516944074

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
145.03319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.955  -5.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.955  -3.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.289  -3.001   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.623  -3.771   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.956  -3.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.956  -1.461   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.290  -3.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.624  -3.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.958  -3.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.291  -3.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.625  -3.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.959  -3.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.292  -3.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.626  -3.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.960  -3.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.293  -3.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.627  -3.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.961  -3.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.294  -3.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.628  -3.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.962  -3.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.295  -3.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.629  -3.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.622  -3.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.215  -3.627   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.184  -2.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.356  -2.483   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.126  -1.149   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.666  -1.149   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.436  -2.483   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.436   0.184   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.356   0.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.184   0.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.954  -1.149   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.461  -1.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    2   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   26   35                                                  
CONECT   35   34   24                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Value	Source
2-[(2R)-5-Acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoic acid	Generator

Chemical Formula

C₃₁H₄₆O₄

Average Mass

482.7050 Da

Monoisotopic Mass

482.33961 Da

IUPAC Name

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate

Traditional Name

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(=C)[C@H]1CC2=CC(=CC=C2O1)C(C)=O

InChI Identifier

InChI=1S/C31H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(33)34-24-25(2)30-23-28-22-27(26(3)32)20-21-29(28)35-30/h11-12,20-22,30H,2,4-10,13-19,23-24H2,1,3H3/t30-/m1/s1

InChI Key

XHZDCOHEWFWFQX-SSEXGKCCSA-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
Helichrysum italicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Acetophenones

Direct Parent

Acetophenones

Alternative Parents

Substituents

Coumaran
Acetophenone
Aryl alkyl ketone
Aryl ketone
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	8.17	ALOGPS
logP	8.61	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	16.27	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	145.03 m³·mol⁻¹	ChemAxon
Polarizability	60.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

162871046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate (NP0162487)

MOL for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

3D MOL for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

3D SDF for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

3D-SDF for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

PDB for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

3D PDB for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

SMILES for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

INCHI for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

Structure for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)

3D Structure for NP0162487 (2-[(2r)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl octadec-9-enoate)