NP-MRD: Showing NP-Card for 4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran (NP0005748)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:54:35 UTC

Updated at

2021-07-15 16:52:52 UTC

NP-MRD ID

NP0005748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran

Provided By

NPAtlas

Description

4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran is found in Unknown-fungus sp. Based on a literature review very few articles have been published on 6-chloro-3,13-dimethyl-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118223D          

 29 31  0  0  0  0            999 V2000
    1.7685   -1.8142    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.3542    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    0.2988    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.6175   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.1954   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    2.3085   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    1.7313   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.1966   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.2608   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.2907   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    2.7512   -1.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.1933   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    0.2253   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.9574    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.0408    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -2.2642    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.0841   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.3746   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.3549   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.1192    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -2.2227    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.2963    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    2.2006   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    3.3518   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501    1.0518   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.8363    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -3.0931    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -2.7481    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -2.0307    1.7760 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  2  0  0  0  0
 17  9  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END

     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.7685   -1.8142    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.3542    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    0.2988    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.6175   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.1954   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    2.3085   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    1.7313   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.1966   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.2608   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.2907   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    2.7512   -1.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.1933   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    0.2253   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.9574    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.0408    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -2.2642    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.0841   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.3746   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.3549   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.1192    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -2.2227    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.2963    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    2.2006   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    3.3518   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501    1.0518   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.8363    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -3.0931    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -2.7481    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -2.0307    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  2  1  0
 18  7  2  0
 17  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END


  Mrv1652306242118223D          

 29 31  0  0  0  0            999 V2000
    1.7685   -1.8142    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.3542    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    0.2988    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.6175   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.1954   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    2.3085   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    1.7313   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.1966   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.2608   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.2907   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    2.7512   -1.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.1933   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    0.2253   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.9574    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.0408    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -2.2642    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.0841   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.3746   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.3549   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.1192    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -2.2227    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.2963    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    2.2006   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    3.3518   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501    1.0518   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.8363    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -3.0931    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -2.7481    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -2.0307    1.7760 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  2  0  0  0  0
 17  9  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C(C([H])=C(O[H])C(Cl)=C3O2)C([H])([H])[H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClO3/c1-6-3-8(16)5-10-11(6)12-7(2)4-9(17)13(15)14(12)18-10/h3-5,16-17H,1-2H3

> <INCHI_KEY>
YPPCRKIUZHWKRW-UHFFFAOYSA-N

> <FORMULA>
C14H11ClO3

> <MOLECULAR_WEIGHT>
262.69

> <EXACT_MASS>
262.0396719

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.877221752237165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-5,11-diol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.175003908666667

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.489832054512629

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.311113478275352

> <JCHEM_PKA_STRONGEST_BASIC>
-2.876360444083154

> <JCHEM_POLAR_SURFACE_AREA>
53.60000000000001

> <JCHEM_REFRACTIVITY>
70.0758

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-5,11-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.7685   -1.8142    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.3542    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    0.2988    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.6175   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.1954   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    2.3085   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    1.7313   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.1966   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.2608   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.2907   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    2.7512   -1.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.1933   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    0.2253   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.9574    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.0408    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -2.2642    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.0841   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.3746   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.3549   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.1192    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -2.2227    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.2963    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    2.2006   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    3.3518   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501    1.0518   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.8363    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -3.0931    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -2.7481    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -2.0307    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  2  1  0
 18  7  2  0
 17  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.769  -1.814   0.347  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.730  -0.354   0.182  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.977   0.299   0.109  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.106   1.617  -0.244  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.362   2.195  -0.294  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.966   2.309  -0.535  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.725   1.731  -0.478  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.472   2.197  -0.713  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.359   1.261  -0.515  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.728   1.291  -0.634  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -3.550   2.751  -1.142  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -3.464   0.193  -0.361  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.847   0.225  -0.488  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.824  -0.957   0.044  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.430  -1.041   0.181  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.936  -2.264   0.834  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.718   0.084  -0.118  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.623   0.375  -0.104  0.00  0.00           C+0
HETATM   19  H   UNK     0       1.271  -2.355  -0.489  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.871  -2.119   0.040  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.748  -2.223   1.340  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.846  -0.296   0.358  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.928   2.201  -1.117  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.030   3.352  -0.823  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.350   1.052  -0.783  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.426  -1.836   0.261  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.640  -3.093   0.225  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.850  -2.748   1.399  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.359  -2.031   1.776  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   18                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   23                                                       
CONECT    6    4    7   24                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   25                                                       
CONECT   14   12   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   27   28   29                                             
CONECT   17   15   18    9                                                  
CONECT   18   17    2    7                                                  
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    3                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   16                                                            
CONECT   28   16                                                            
CONECT   29   16                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

RDKit          3D

29 31  0  0  0  0  0  0  0  0999 V2000
    1.7685   -1.8142    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.3542    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    0.2988    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.6175   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.1954   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    2.3085   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    1.7313   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.1966   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.2608   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.2907   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    2.7512   -1.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.1933   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    0.2253   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -0.9574    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -1.0408    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -2.2642    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.0841   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    0.3746   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.3549   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.1192    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -2.2227    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.2963    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    2.2006   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    3.3518   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501    1.0518   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.8363    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -3.0931    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -2.7481    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -2.0307    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  2  1  0
 18  7  2  0
 17  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 13 25  1  0
 14 26  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₄H₁₁ClO₃

Average Mass

262.6900 Da

Monoisotopic Mass

262.03967 Da

IUPAC Name

6-chloro-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-5,11-diol

Traditional Name

6-chloro-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaene-5,11-diol

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC2=C1C1=C(O2)C(Cl)=C(O)C=C1C

InChI Identifier

InChI=1S/C14H11ClO3/c1-6-3-8(16)5-10-11(6)12-7(2)4-9(17)13(15)14(12)18-10/h3-5,16-17H,1-2H3

InChI Key

YPPCRKIUZHWKRW-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Unknown-fungus sp.	NPAtlas	15771887

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as chlorinated dibenzofurans. These are organic compounds containing a chlorine atom attached to a dibenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Chlorinated dibenzofurans

Alternative Parents

Substituents

Chlorinated dibenzofuran
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl chloride
Aryl halide
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organochloride
Organooxygen compound
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	4.13	ALOGPS
logP	4.18	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.08 m³·mol⁻¹	ChemAxon
Polarizability	26.88 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	No	ChemAxon

External Links

NPAtlas ID

NPA011314

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10193259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran (NP0005748)

MOL for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

3D MOL for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

3D SDF for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

3D-SDF for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

PDB for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

3D PDB for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

SMILES for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

INCHI for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

Structure for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)

3D Structure for NP0005748 (4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran)