NP-MRD: Showing NP-Card for methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate (NP0330163)

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Record Information

Version

2.0

Created at

2022-09-12 15:14:54 UTC

Updated at

2022-09-12 15:14:55 UTC

NP-MRD ID

NP0330163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate

Description

Methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate is found in Plakinastrella onkodes and Plakortis halichondrioides. Based on a literature review very few articles have been published on methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
    6.3520    2.5480   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.0826   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    1.0214    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    0.6418    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    0.1936   -0.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0023   -1.1758    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -2.0840    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    1.1826    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.0718   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.0225   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -0.5257    0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2213   -0.9867    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    0.0521    2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.7585    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.2218   -0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5110   -2.3276   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.9833   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728   -0.8860    0.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9431   -0.1469    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    1.1618   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    1.6143   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310    1.8751   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0335    3.1612   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -0.2076    1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.3990    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    2.6123   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    2.8926   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    3.1558   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.7492   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484    0.5140   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448    1.3262    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    0.6307    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    0.1434   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -1.7106   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -1.1122    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -3.1101    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093   -1.8391    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -2.0205   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.3032    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    2.1998   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.1004   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.2078   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    0.2749   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.9093   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -1.4124    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -1.8982    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    1.0888    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.1346    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.0861    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -2.2497   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -2.4638    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -0.3522   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -2.5509   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -3.2793   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832   -2.5079   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -0.8969   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -2.3560   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -1.8626    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -0.8200    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3634    0.0627    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0311    3.2544   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    3.9279   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    3.1803   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
 25 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  6
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 19 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
M  END


  Mrv1652309122217142D          

 25 25  0  0  0  0            999 V2000
   -1.6642   -5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -4.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -4.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -0.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -2.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
 11 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
 15 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CC(CC)CCCC1(CC)CC(CC)C(CC(=O)OC)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10,12,17-19H,6-9,11,13-16H2,1-5H3

> <INCHI_KEY>
JOIXERUBSWWODE-UHFFFAOYSA-N

> <FORMULA>
C21H38O4

> <MOLECULAR_WEIGHT>
354.531

> <EXACT_MASS>
354.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.643978699932696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate

> <JCHEM_LOGP>
6.223989737666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837127178829094

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
101.90790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.107 -10.292   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.567 -10.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.797  -8.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.743  -8.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.513  -7.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.743  -6.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.513  -4.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.053  -7.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.823  -6.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.363  -6.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.133  -4.957   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.686  -4.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.507  -5.421   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.401  -3.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.848  -2.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.115  -1.397   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.936  -0.408   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.028  -3.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.475  -3.377   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.742  -1.861   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.189  -1.334   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.563  -0.871   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.830   0.646   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.760  -5.421   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.313  -5.947   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14   25                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   18   25                                                       
CONECT   25   24   11                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetic acid	Generator

Chemical Formula

C₂₁H₃₈O₄

Average Mass

354.5310 Da

Monoisotopic Mass

354.27701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC=CC(CC)CCCC1(CC)CC(CC)C(CC(=O)OC)OO1

InChI Identifier

InChI=1S/C21H38O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10,12,17-19H,6-9,11,13-16H2,1-5H3

InChI Key

JOIXERUBSWWODE-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
Plakinastrella onkodes	LOTUS Database	35616633
Plakortis halichondrioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Methyl ester
Dialkyl peroxide
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

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

73836222

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-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate (NP0330163)

MOL for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

3D MOL for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

3D SDF for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

3D-SDF for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

PDB for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

3D PDB for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

SMILES for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

INCHI for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

Structure for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)

3D Structure for NP0330163 (methyl 2-[4,6-diethyl-6-(4-ethyloct-5-en-1-yl)-1,2-dioxan-3-yl]acetate)