NP-MRD: Showing NP-Card for methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate (NP0262081)

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Record Information

Version

2.0

Created at

2022-09-08 04:42:26 UTC

Updated at

2022-09-08 04:42:26 UTC

NP-MRD ID

NP0262081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Plakortide F 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-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate is found in Bryopsis pennata and Plakortis halichondrioides. methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate was first documented in 2003 (PMID: 12762801). Based on a literature review very few articles have been published on Plakortide F (PMID: 21300833).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206422D          

 25 25  0  0  1  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  1  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  2  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  2  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
  2  3  1  0  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
 11 10  1  1  0  0  0
 11 12  1  6  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  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  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

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
   -6.9173    1.0862    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0742    0.4726    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338   -0.1027    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    0.3136   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -0.2552   -0.6269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4928   -1.5327    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639   -2.4799   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    0.8375   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.6041   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.1538    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -0.3835   -0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9593   -1.1540   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -2.5087   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.9446   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    0.9671   -0.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5978    1.2329   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    1.3547   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.1491    0.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8373   -0.5890    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    0.4132    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    1.5244    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503    0.1991    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    1.2424    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -1.3223    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -1.0690    0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274    0.2587    3.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905    1.7061    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0262    1.7548    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465   -0.3175    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3133    1.2772    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -0.8740    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162    1.0787   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -0.5262   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -2.0378   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -1.5171    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084   -1.9141   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -3.2375   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -3.0376    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    1.6599   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.3688    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.6211   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.0904   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -1.0458    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    0.5341    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.5716   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.3853   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -2.3897   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -2.8445   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -3.2595   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    1.3663   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    1.6365    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    1.9187    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    0.5312   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.2321   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    1.7626   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    0.4042   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    2.1553   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.0888    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -1.2177   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184   -1.3707    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155    2.2253    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243    1.3286    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356    1.0549    3.0097 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  1
 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  1
 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


  Mrv1652309082206422D          

 25 25  0  0  1  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  1  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  2  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  2  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
  2  3  1  0  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
 11 10  1  1  0  0  0
 11 12  1  6  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  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  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>
NP0262081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](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/b12-10+/t17?,18-,19-,21-/m0/s1

> <INCHI_KEY>
JOIXERUBSWWODE-RQGNMBLMSA-N

> <FORMULA>
C21H38O4

> <MOLECULAR_WEIGHT>
354.531

> <EXACT_MASS>
354.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73970509133552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-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

Not Available

Chemical Formula

C₂₁H₃₈O₄

Average Mass

354.5310 Da

Monoisotopic Mass

354.27701 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC\C=C\C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](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/b12-10+/t17?,18-,19-,21-/m0/s1

InChI Key

JOIXERUBSWWODE-RQGNMBLMSA-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
Bryopsis pennata	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
logP	6.22	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	101.91 m³·mol⁻¹	ChemAxon
Polarizability	42.74 Å³	ChemAxon
Number of Rings	1	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

C00045014

Chemspider ID

8626232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10450815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

del Sol Jimenez M, Garzon SP, Rodriguez AD: Plakortides M and N, bioactive polyketide endoperoxides from the Caribbean marine sponge Plakortis halichondrioides. J Nat Prod. 2003 May;66(5):655-61. doi: 10.1021/np030021h. [PubMed:12762801 ]
Xu T, Feng Q, Jacob MR, Avula B, Mask MM, Baerson SR, Tripathi SK, Mohammed R, Hamann MT, Khan IA, Walker LA, Clark AM, Agarwal AK: The marine sponge-derived polyketide endoperoxide plakortide F acid mediates its antifungal activity by interfering with calcium homeostasis. Antimicrob Agents Chemother. 2011 Apr;55(4):1611-21. doi: 10.1128/AAC.01022-10. Epub 2011 Feb 7. [PubMed:21300833 ]
LOTUS database [Link]

Showing NP-Card for methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate (NP0262081)

MOL for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

3D MOL for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

3D SDF for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

3D-SDF for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

PDB for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

3D PDB for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

SMILES for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

INCHI for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

Structure for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)

3D Structure for NP0262081 (methyl 2-[(3s,4s,6s)-4,6-diethyl-6-[(5e)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl]acetate)