NP-MRD: Showing NP-Card for (2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene (NP0178701)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 16:44:55 UTC

Updated at

2022-09-03 16:44:56 UTC

NP-MRD ID

NP0178701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene

Description

Plocoralide C 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. Based on a literature review very few articles have been published on Plocoralide C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218442D          

 15 14  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 Cl  0  0  0  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
   -0.4125   -2.1434    0.0000 Br  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  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C\C(Cl)Cl)C(Br)\C=C\C(C)(Cl)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C10H13Br2Cl3/c1-7(5-9(13)14)8(12)3-4-10(2,15)6-11/h3-5,8-9H,6H2,1-2H3/b4-3+,7-5-

> <INCHI_KEY>
XYWJXYNATGBZQB-BZDQXIRASA-N

> <FORMULA>
C10H13Br2Cl3

> <MOLECULAR_WEIGHT>
399.37

> <EXACT_MASS>
395.84496

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
30.618041701590244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,5E)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene

> <JCHEM_LOGP>
5.567078534333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.2611

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5E)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       4.620   5.335   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       2.310   4.001   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       1.540   2.667   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       0.564  -2.104   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0      -0.770  -4.001   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
4,8-Dibromo-1,1,7-trichloro-3,7-dimethyl-2E,5Z-octadiene	MeSH

Chemical Formula

C₁₀H₁₃Br₂Cl₃

Average Mass

399.3700 Da

Monoisotopic Mass

395.84496 Da

IUPAC Name

(2Z,5E)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene

Traditional Name

(2Z,5E)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene

CAS Registry Number

Not Available

SMILES

C\C(=C\C(Cl)Cl)C(Br)\C=C\C(C)(Cl)CBr

InChI Identifier

InChI=1S/C10H13Br2Cl3/c1-7(5-9(13)14)8(12)3-4-10(2,15)6-11/h3-5,8-9H,6H2,1-2H3/b4-3+,7-5-

InChI Key

XYWJXYNATGBZQB-BZDQXIRASA-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 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	5.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.26 m³·mol⁻¹	ChemAxon
Polarizability	30.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

C00035372

Chemspider ID

9627177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11452326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene (NP0178701)

MOL for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

3D MOL for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

3D SDF for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

3D-SDF for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

PDB for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

3D PDB for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

SMILES for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

INCHI for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

Structure for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)

3D Structure for NP0178701 ((2z,5e)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene)