NP-MRD: Showing NP-Card for methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate (NP0231242)

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Record Information

Version

2.0

Created at

2022-09-06 12:00:32 UTC

Updated at

2022-09-06 12:00:32 UTC

NP-MRD ID

NP0231242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate

Description

CHEMBL462107 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate is found in Plakinastrella onkodes. Based on a literature review very few articles have been published on CHEMBL462107.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214002D          

 27 28  0  0  1  0            999 V2000
    0.4001   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -2.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -3.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -4.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6832   -5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9139   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -5.6174    0.0000 O   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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
   -5.5877    3.1110    2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    2.7661    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    1.6201    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014    0.8233    0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    1.3307   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    0.2335   -0.9313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3767   -0.1346   -2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    0.6036    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.6307    0.9625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6018   -0.4664    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -1.2189    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -0.3780    1.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6655    0.0730    3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -1.1164    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -0.3798    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    0.9606    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.8790   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.0735   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.0382   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -0.7341   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -2.0850   -2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   -2.7927   -2.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -2.1822   -3.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050   -0.8220   -2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.1122   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -1.5668    0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011   -0.8531   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    2.3055    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    4.1065    2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    3.0843    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    2.2320   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430    0.9380   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -0.4918   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    0.7345   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -0.9767   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.5258    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    0.8145   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -0.9222    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085   -0.9763    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.6171    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -1.5441    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -2.1497    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.5735    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -0.7675    3.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    0.6408    3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    0.7978    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -1.3193    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -2.1280    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -1.0248    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -0.2790    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.4531    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    1.6101    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.9350   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.4181   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    0.5969   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -0.9408   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    1.0509   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.3922   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -2.5656   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -3.8777   -3.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016   -2.7762   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721   -0.3136   -2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    0.9717   -2.3553 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
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 26  1  0
 26 27  1  0
 27  6  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
M  END


  Mrv1652309062214002D          

 27 28  0  0  1  0            999 V2000
    0.4001   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -2.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -3.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -4.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6832   -5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9139   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -5.6174    0.0000 O   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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCC2=CC=CC=C2)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3/t19?,22-,23-/m0/s1

> <INCHI_KEY>
RYNXSVDLWWRGRW-MXQSGTKOSA-N

> <FORMULA>
C23H36O4

> <MOLECULAR_WEIGHT>
376.537

> <EXACT_MASS>
376.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.16402124684194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate

> <JCHEM_LOGP>
6.150865478000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.847059572266603

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
107.28330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.747  -3.674   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.158  -4.920   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.468  -6.327   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.000  -6.488   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.437  -7.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.189  -8.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.275  -9.455   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.523  -8.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.573  -7.994   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.041 -10.647   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.509 -10.486   0.000  0.00  0.00           O+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   27                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    9   27                                                       
CONECT   27   26    6                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆O₄

Average Mass

376.5370 Da

Monoisotopic Mass

376.26136 Da

IUPAC Name

methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate

Traditional Name

methyl [(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@]1(C)C[C@](C)(CC(C)CCCCCCC2=CC=CC=C2)OO1

InChI Identifier

InChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3/t19?,22-,23-/m0/s1

InChI Key

RYNXSVDLWWRGRW-MXQSGTKOSA-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
Plakinastrella onkodes	LOTUS Database	35616633

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
Monocyclic benzene moiety
Benzenoid
Ortho-dioxolane
Methyl ester
Carboxylic acid ester
Dialkyl peroxide
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
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	6.15	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	107.28 m³·mol⁻¹	ChemAxon
Polarizability	45.16 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

8560367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10384925

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-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate (NP0231242)

MOL for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

3D MOL for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

3D SDF for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

3D-SDF for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

PDB for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

3D PDB for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

SMILES for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

INCHI for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

Structure for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)

3D Structure for NP0231242 (methyl 2-[(3r,5s)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)-1,2-dioxolan-3-yl]acetate)