NP-MRD: Showing NP-Card for 1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene (NP0057345)

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Record Information

Version

2.0

Created at

2022-04-28 02:48:31 UTC

Updated at

2022-04-28 02:48:31 UTC

NP-MRD ID

NP0057345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene

Description

(2S,5S,6S,7S)-1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. 1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene is found in Plocamium hamatum. Based on a literature review very few articles have been published on (2S,5S,6S,7S)-1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.2878   -0.7564   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.2212    0.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8143   -1.5888    1.2943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    0.5112    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -0.0483    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    0.7082    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3332    0.9993    2.1553 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -0.2475   -0.3700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9069   -1.4863    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -0.8414   -1.9099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    0.3101   -0.7346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0929   -1.1376   -1.5678 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.8847    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    1.4894   -0.2910 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.7363    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    2.2537   -0.4632 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -0.6231   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.8316   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -0.2219   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    1.5366   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.0591    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    1.6547   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -1.2276    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -1.9160    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.2181    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.1090   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    1.7976    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.1636    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    0.1608    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.1098    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2 15  1  0
 15 16  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 15 29  1  0
 15 30  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  6
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  6
 13 27  1  0
 13 28  1  0
M  END


  Mrv1652304282204482D          

 16 15  0  0  1  0            999 V2000
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Br  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
  3  6  1  6  0  0  0
  3  7  1  6  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  1  0  0  0
  9 14  1  6  0  0  0
  9 15  1  6  0  0  0
  8 16  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0057345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@](Cl)(CBr)\C=C\[C@H](Br)[C@](C)(Cl)[C@@H](Br)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C10H14Br3Cl3/c1-9(15,6-11)4-3-7(12)10(2,16)8(13)5-14/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8-,9-,10-/m0/s1

> <INCHI_KEY>
PHKONGFYKSGPSW-DIAJGAPXSA-N

> <FORMULA>
C10H14Br3Cl3

> <MOLECULAR_WEIGHT>
480.28

> <EXACT_MASS>
475.771123

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
33.877658220385044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3E,5S,6S,7S)-1,5,7-tribromo-2,6,8-trichloro-2,6-dimethyloct-3-ene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
6.042387085333332

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.2551

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E,5S,6S,7S)-1,5,7-tribromo-2,6,8-trichloro-2,6-dimethyloct-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -3.080  -2.667   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -2.104  -0.564   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       0.770   6.668   0.000  0.00  0.00          Cl+0
HETATM   13 Br   UNK     0      -0.770   4.001   0.000  0.00  0.00          Br+0
HETATM   14 Cl   UNK     0       2.874   3.437   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       0.206   1.897   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0       3.850   1.334   0.000  0.00  0.00          Br+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6    7                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    1    9   16                                                  
CONECT    9    8   10   14   15                                             
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄Br₃Cl₃

Average Mass

480.2800 Da

Monoisotopic Mass

475.77112 Da

IUPAC Name

(2S,3E,5S,6S,7S)-1,5,7-tribromo-2,6,8-trichloro-2,6-dimethyloct-3-ene

Traditional Name

(2S,3E,5S,6S,7S)-1,5,7-tribromo-2,6,8-trichloro-2,6-dimethyloct-3-ene

CAS Registry Number

Not Available

SMILES

C[C@@](Cl)(CBr)\C=C\[C@H](Br)[C@](C)(Cl)[C@@H](Br)CCl

InChI Identifier

InChI=1S/C10H14Br3Cl3/c1-9(15,6-11)4-3-7(12)10(2,16)8(13)5-14/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8-,9-,10-/m0/s1

InChI Key

PHKONGFYKSGPSW-DIAJGAPXSA-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
Plocamium hamatum	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Organobromide
Alkyl halide
Alkyl chloride
Alkyl bromide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.78	ALOGPS
logP	6.04	ChemAxon
logS	-7.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.26 m³·mol⁻¹	ChemAxon
Polarizability	33.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

4977327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6475607

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene (NP0057345)

MOL for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

3D MOL for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

3D SDF for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

3D-SDF for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

PDB for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

3D PDB for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

SMILES for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

INCHI for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

Structure for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)

3D Structure for NP0057345 (1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-3-octene)