NP-MRD: Showing NP-Card for 5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate (NP0284954)

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Record Information

Version

2.0

Created at

2022-09-09 12:54:06 UTC

Updated at

2022-09-09 12:54:06 UTC

NP-MRD ID

NP0284954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate

Description

5-(Acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate is found in Carpophyllum angustifolium. 5-(Acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503342D          

 34 35  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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   -3.7125    0.0000 O   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -2.8579   -4.1250    0.0000 C   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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  2  0  0  0  0
  5 34  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.5477   -3.8839   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818   -2.5736   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -2.2011   -1.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -1.7235    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -0.5150   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    0.5848   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.8036   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    2.9183   -0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    3.7820    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    4.9713   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    3.5387    1.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.9214   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    3.8225   -0.9012 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.8181   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.9895   -0.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -0.0265    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.7742   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.5866   -2.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.2531   -3.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    0.4595   -4.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    0.8709   -2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -1.7848   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0443    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -3.0639    0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062   -2.8215    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102   -3.8895    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089   -1.6536    0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -1.2583    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -0.2433    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.5130    2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    1.6518    2.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    2.5438    3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    1.9831    2.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -0.3770    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -4.6440   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -4.1657   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305   -3.9355    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.5384   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    5.4076   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    4.6594   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    5.7330    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.2691   -5.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    1.4882   -4.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.4240   -4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -2.4032   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520   -4.7541    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7354   -4.2044    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -3.4936    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -1.4361    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    2.0348    4.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    3.5236    3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    2.7488    4.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -1.2569    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 14 34  2  0
 34  5  1  0
 29 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 28 49  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
 34 53  1  0
M  END


  Mrv1533004201503342D          

 34 35  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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   -3.7125    0.0000 O   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    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
   -2.8579   -4.1250    0.0000 C   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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 20  1  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  2  0  0  0  0
  5 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(I)C(OC2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19IO11/c1-10(24)29-15-6-17(31-12(3)26)21(23)18(7-15)34-22-19(32-13(4)27)8-16(30-11(2)25)9-20(22)33-14(5)28/h6-9H,1-5H3

> <INCHI_KEY>
HFAZJBNDEDXHDJ-UHFFFAOYSA-N

> <FORMULA>
C22H19IO11

> <MOLECULAR_WEIGHT>
586.287

> <EXACT_MASS>
585.99721

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
49.13012992762916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-2-iodophenoxy]phenyl acetate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.4387823489999993

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8192036367323623

> <JCHEM_POLAR_SURFACE_AREA>
140.73000000000002

> <JCHEM_REFRACTIVITY>
121.32330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-2-iodophenoxy]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   28  I   UNK     0      -1.334 -10.010   0.000  0.00  0.00           I+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   14   28                                                  
CONECT   28   27                                                            
CONECT   29   12   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29    5                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
5-(Acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetic acid	Generator
2'-Iodo-[1,1'-oxybisbenzene]-2,3',4,5',6-pentol pentaacetic acid	Generator

Chemical Formula

C₂₂H₁₉IO₁₁

Average Mass

586.2870 Da

Monoisotopic Mass

585.99721 Da

IUPAC Name

3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-2-iodophenoxy]phenyl acetate

Traditional Name

3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-2-iodophenoxy]phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC(C)=O)=C(I)C(OC2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=C1

InChI Identifier

InChI=1S/C22H19IO11/c1-10(24)29-15-6-17(31-12(3)26)21(23)18(7-15)34-22-19(32-13(4)27)8-16(30-11(2)25)9-20(22)33-14(5)28/h6-9H,1-5H3

InChI Key

HFAZJBNDEDXHDJ-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
Carpophyllum angustifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Pentacarboxylic acid or derivatives
Diphenylether
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organoiodide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.44	ALOGPS
logP	2.44	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	121.32 m³·mol⁻¹	ChemAxon
Polarizability	49.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23241264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate (NP0284954)

MOL for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

3D MOL for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

3D SDF for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

3D-SDF for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

PDB for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

3D PDB for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

SMILES for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

INCHI for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

Structure for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)

3D Structure for NP0284954 (5-(acetyloxy)-2-iodo-3-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate)