NP-MRD: Showing NP-Card for [3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid (NP0251292)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 14:26:48 UTC

Updated at

2022-09-07 14:26:48 UTC

NP-MRD ID

NP0251292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid

Description

CHEMBL1207969 belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Based on a literature review very few articles have been published on CHEMBL1207969.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216262D          

 30 32  0  0  0  0            999 V2000
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 O   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
   -2.1434   -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
   -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
    0.7145   -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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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 C   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5524    1.5792   -0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    0.8324   -1.3236 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9806    0.3994   -2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537   -0.5473   -0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.8631   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    1.4892   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.9361    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.5222    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -0.0426    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.4610    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.2949    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    0.2675    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.6694   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    0.4094   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    0.3080    0.5161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6357    0.3607   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -0.3622   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.3059   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    0.4804   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492    0.5333   -2.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    1.2085   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    1.9896   -0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.1365    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.9525    1.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5461   -1.0827    2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -2.5482    1.7703 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0842   -2.8751    3.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -3.5801    1.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729   -2.3956    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.7154    2.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459   -1.1494   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    1.6579   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    0.8075    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.1878    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.9035    3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.1036   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    1.1587    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -0.9905   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -0.8602   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334    1.0890   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9976    2.5531    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139    1.6996    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -1.8348    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -2.9642   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 23  1  0
 23 21  2  0
 21 22  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 13  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  2  1  0
  2  4  1  0
  2  1  2  0
  2  3  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 30  1  0
 30 24  1  0
 24 25  1  0
 25 26  1  0
 26 29  1  0
 26 27  2  0
 26 28  2  0
 21 19  1  0
 24 15  1  0
 11 12  1  0
 20 40  1  0
 18 39  1  0
 17 38  1  0
 23 42  1  0
 22 41  1  0
 15 37  1  1
 13 36  1  0
  7 33  1  0
  6 32  1  0
  4 31  1  0
  9 34  1  0
 10 35  1  0
 24 43  1  6
 29 44  1  0
M  END


  Mrv1652309072216262D          

 30 32  0  0  0  0            999 V2000
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 O   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
   -2.1434   -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
   -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
    0.7145   -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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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 C   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1O)C1OC2=CC(\C=C\OS(O)(=O)=O)=CC=C2OC1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O12S2/c17-11-3-2-10(8-12(11)18)15-16(28-30(22,23)24)27-13-4-1-9(7-14(13)26-15)5-6-25-29(19,20)21/h1-8,15-18H,(H,19,20,21)(H,22,23,24)/b6-5+

> <INCHI_KEY>
CWFVYNVKDKFJCE-AATRIKPKSA-N

> <FORMULA>
C16H14O12S2

> <MOLECULAR_WEIGHT>
462.4

> <EXACT_MASS>
461.992668239

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06270755467188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(3,4-dihydroxyphenyl)-6-[(E)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.0252259623333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8859948820122057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.492028236194235

> <JCHEM_PKA_STRONGEST_BASIC>
-4.72631437858609

> <JCHEM_POLAR_SURFACE_AREA>
186.12

> <JCHEM_REFRACTIVITY>
97.93749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[3-(3,4-dihydroxyphenyl)-6-[(E)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -6.668  -0.770   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -5.898  -2.104   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.438   0.564   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.875  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   15   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   11                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄O₁₂S₂

Average Mass

462.4000 Da

Monoisotopic Mass

461.99267 Da

IUPAC Name

[3-(3,4-dihydroxyphenyl)-6-[(E)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid

Traditional Name

[3-(3,4-dihydroxyphenyl)-6-[(E)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1O)C1OC2=CC(\C=C\OS(O)(=O)=O)=CC=C2OC1OS(O)(=O)=O

InChI Identifier

InChI=1S/C16H14O12S2/c17-11-3-2-10(8-12(11)18)15-16(28-30(22,23)24)27-13-4-1-9(7-14(13)26-15)5-6-25-29(19,20)21/h1-8,15-18H,(H,19,20,21)(H,22,23,24)/b6-5+

InChI Key

CWFVYNVKDKFJCE-AATRIKPKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Benzo-1,4-dioxane
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Para-dioxin
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.03	ChemAxon
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.94 m³·mol⁻¹	ChemAxon
Polarizability	41.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

8632460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10457046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid (NP0251292)

MOL for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

3D MOL for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

3D SDF for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

3D-SDF for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

PDB for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

3D PDB for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

SMILES for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

INCHI for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

Structure for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)

3D Structure for NP0251292 ([3-(3,4-dihydroxyphenyl)-6-[(1e)-2-(sulfooxy)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]oxidanesulfonic acid)