NP-MRD: Showing NP-Card for 2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate (NP0206484)

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Record Information

Version

2.0

Created at

2022-09-05 02:44:57 UTC

Updated at

2022-09-05 02:44:57 UTC

NP-MRD ID

NP0206484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate

Description

[6-(Acetyloxy)-7-[2-(acetyloxy)propan-2-yl]-4-(methoxymethyl)-5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl]methyl acetate belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate is found in Emmotum nitens. Based on a literature review very few articles have been published on [6-(acetyloxy)-7-[2-(acetyloxy)propan-2-yl]-4-(methoxymethyl)-5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204442D          

 30 31  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    3.7557   -4.1518    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -4.2307    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.2285    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -1.8711    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -1.2104    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    0.1619    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    0.8627    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    2.2063   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    3.0386   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141    2.5087   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    3.6279   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.5132   -1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.1726   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -1.1227    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.8239   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -3.0342   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -0.9971   -0.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5616   -1.6404   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -2.1817   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -2.9151   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.0471   -2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    0.3760   -0.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3961    1.2710   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.3642   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    2.7046    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.8850    0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    1.4212    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    0.7821    2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    2.4118    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.9318   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -5.0844    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -3.3386    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028   -4.0438    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -3.1813    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -3.4072    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.7017    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.5942    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    2.8035    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    2.2726   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    3.8559    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    3.4176   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    4.5439   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -0.9620   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -2.9177   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1358   -2.4217   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -3.9414   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    0.2335    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.0899   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    0.5980   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    2.3510   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    2.6024    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.3511    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    3.1134   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -0.2106    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444    1.4306    3.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254    0.5865    3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    1.9949   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.5866   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 30  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 14  4  1  0
 30 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 17 43  1  6
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  1
 30 57  1  0
 30 58  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv1652309052204442D          

 30 31  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1=CC=C(COC(C)=O)C2=C1C(=O)C(OC(C)=O)C(C2)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O8/c1-12(23)28-11-15-7-8-16(10-27-6)19-17(15)9-18(22(4,5)30-14(3)25)21(20(19)26)29-13(2)24/h7-8,18,21H,9-11H2,1-6H3

> <INCHI_KEY>
FJOPARPZJSUZSY-UHFFFAOYSA-N

> <FORMULA>
C22H28O8

> <MOLECULAR_WEIGHT>
420.458

> <EXACT_MASS>
420.178417862

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.975142059361545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[6-(acetyloxy)-7-[2-(acetyloxy)propan-2-yl]-4-(methoxymethyl)-5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl]methyl acetate

> <JCHEM_LOGP>
1.5088645773333322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.014658402368923

> <JCHEM_PKA_STRONGEST_BASIC>
-4.130729989068823

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
107.01490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.565  -4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.105  -1.746   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   30                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   30                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22   13                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
[6-(Acetyloxy)-7-[2-(acetyloxy)propan-2-yl]-4-(methoxymethyl)-5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl]methyl acetic acid	Generator

Chemical Formula

C₂₂H₂₈O₈

Average Mass

420.4580 Da

Monoisotopic Mass

420.17842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COCC1=CC=C(COC(C)=O)C2=C1C(=O)C(OC(C)=O)C(C2)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C22H28O8/c1-12(23)28-11-15-7-8-16(10-27-6)19-17(15)9-18(22(4,5)30-14(3)25)21(20(19)26)29-13(2)24/h7-8,18,21H,9-11H2,1-6H3

InChI Key

FJOPARPZJSUZSY-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
Emmotum nitens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Tricarboxylic acid or derivatives
Aryl ketone
Aryl alkyl ketone
Alpha-acyloxy ketone
Ketone
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

162820245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate (NP0206484)

MOL for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

3D MOL for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

3D SDF for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

3D-SDF for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

PDB for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

3D PDB for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

SMILES for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

INCHI for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

Structure for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)

3D Structure for NP0206484 (2-[3-(acetyloxy)-8-[(acetyloxy)methyl]-5-(methoxymethyl)-4-oxo-2,3-dihydro-1h-naphthalen-2-yl]propan-2-yl acetate)