NP-MRD: Showing NP-Card for 7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione (NP0231424)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 12:16:47 UTC

Updated at

2022-09-06 12:16:47 UTC

NP-MRD ID

NP0231424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione

Description

7'-Chloro-4',5,5',6'-tetrahydroxy-1,2,3,4,5',6',7',8'-octahydro-[1,1'-binaphthalene]-4,8'-dione 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. Based on a literature review very few articles have been published on 7'-chloro-4',5,5',6'-tetrahydroxy-1,2,3,4,5',6',7',8'-octahydro-[1,1'-binaphthalene]-4,8'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214162D          

 27 30  0  0  0  0            999 V2000
   -2.1434   -1.2375    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   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    3.3000    0.0000 C   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
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 Cl  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
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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    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 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -4.4493    1.9899   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.5572   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    2.2120   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    1.2020   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -0.0240   -1.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0923    0.1609   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    0.7679    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    0.9666    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    0.5558    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.7649    3.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.0420    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -0.2289   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.8397   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.5743   -2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.7261   -1.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4873   -2.2733   -2.9573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -0.8759   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2514    0.2552   -1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.4875    0.6799 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0355   -1.5098    1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -0.3235   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.4304    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -1.7942    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -1.0541    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    0.0753    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.8208    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.4024   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    2.8844   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    2.8376   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    0.9302   -2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    1.8097   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -0.9685   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    1.0991    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    1.4362    3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    0.4735    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -2.5748   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -1.4291   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    0.9443   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    0.3804    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.9734    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -2.0469    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633   -2.6685    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651   -1.3067    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837    1.6251    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  1  0
 19 20  1  0
 19 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 27  1  0
 27 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 15 17  1  0
 21  5  1  0
  9 11  1  0
 21 27  1  0
 18 38  1  0
 17 37  1  1
 19 39  1  1
 20 40  1  0
 15 36  1  1
  7 33  1  0
  8 34  1  0
 10 35  1  0
  5 32  1  6
  4 30  1  0
  4 31  1  0
  3 28  1  0
  3 29  1  0
 26 44  1  0
 24 43  1  0
 23 42  1  0
 22 41  1  0
M  END


  Mrv1652309062214162D          

 27 30  0  0  0  0            999 V2000
   -2.1434   -1.2375    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   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    3.3000    0.0000 C   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
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 Cl  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
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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    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 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C2=C(C(=O)C1Cl)C(=CC=C2O)C1CCC(=O)C2=C(O)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClO6/c21-17-18(25)15-10(5-7-13(24)16(15)19(26)20(17)27)8-4-6-12(23)14-9(8)2-1-3-11(14)22/h1-3,5,7-8,17,19-20,22,24,26-27H,4,6H2

> <INCHI_KEY>
SMPZKKLHFUFDQT-UHFFFAOYSA-N

> <FORMULA>
C20H17ClO6

> <MOLECULAR_WEIGHT>
388.8

> <EXACT_MASS>
388.071366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92196509813303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7'-chloro-4',5,5',6'-tetrahydroxy-1,2,3,4,5',6',7',8'-octahydro-[1,1'-binaphthalene]-4,8'-dione

> <JCHEM_LOGP>
2.542322127666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.292347025743448

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.542338832587037

> <JCHEM_PKA_STRONGEST_BASIC>
-3.687232918611011

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
98.313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1H,5'H-[1,1'-binaphthalene]-4,8'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -9.336   3.850   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21    2                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₇ClO₆

Average Mass

388.8000 Da

Monoisotopic Mass

388.07137 Da

IUPAC Name

7'-chloro-4',5,5',6'-tetrahydroxy-1,2,3,4,5',6',7',8'-octahydro-[1,1'-binaphthalene]-4,8'-dione

Traditional Name

7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1H,5'H-[1,1'-binaphthalene]-4,8'-dione

CAS Registry Number

Not Available

SMILES

OC1C(O)C2=C(C(=O)C1Cl)C(=CC=C2O)C1CCC(=O)C2=C(O)C=CC=C12

InChI Identifier

InChI=1S/C20H17ClO6/c21-17-18(25)15-10(5-7-13(24)16(15)19(26)20(17)27)8-4-6-12(23)14-9(8)2-1-3-11(14)22/h1-3,5,7-8,17,19-20,22,24,26-27H,4,6H2

InChI Key

SMPZKKLHFUFDQT-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

Not Available

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
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alpha-haloketone
Alpha-chloroketone
Vinylogous acid
Secondary alcohol
Ketone
Halohydrin
Chlorohydrin
1,2-diol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
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
logP	2.54	ChemAxon
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	98.31 m³·mol⁻¹	ChemAxon
Polarizability	37.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163046902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione (NP0231424)

MOL for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

3D MOL for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

3D SDF for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

3D-SDF for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

PDB for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

3D PDB for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

SMILES for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

INCHI for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

Structure for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)

3D Structure for NP0231424 (7'-chloro-4',5,5',6'-tetrahydroxy-2,3,6',7'-tetrahydro-1h,5'h-[1,1'-binaphthalene]-4,8'-dione)