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Showing NP-Card for (1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene (NP0312287)

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Record Information
Version2.0
Created at2022-09-11 08:57:11 UTC
Updated at2022-09-11 08:57:11 UTC
NP-MRD IDNP0312287
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
Description (1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene is found in Plocamium cornutum.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0312287 ((1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene)


  Mrv1652309112210572D          

 13 12  0  0  1  0            999 V2000
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.2539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 Cl  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
    1.2375   -0.7145    0.0000 C   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
    1.2375    0.7145    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 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  6  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0312287 ((1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.8200    0.4469   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -0.5835    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.4697    0.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4910    0.9173    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -1.6432    1.8479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -0.7908   -0.6473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2509   -2.4943   -1.0967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.7466   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.2944   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    0.3048   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.8190    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    1.3605   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    2.8232   -1.4732 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    1.4286   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    0.3671   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786   -1.5279    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    1.6341    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.2572    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.8484    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.1882   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -1.5783    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    1.1128   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.7617   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.8650    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.7716    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    1.4445   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  2  0
 12 13  1  0
 10  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  1
  3  2  1  0
  2  1  2  3
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
  9 22  1  0
  8 21  1  0
  6 20  1  6
  4 17  1  0
  4 18  1  0
  4 19  1  0
  2 16  1  0
  1 14  1  0
  1 15  1  0
M  END
Download

3D SDF for NP0312287 ((1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene)


  Mrv1652309112210572D          

 13 12  0  0  1  0            999 V2000
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.2539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 Cl  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
    1.2375   -0.7145    0.0000 C   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
    1.2375    0.7145    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 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  6  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312287

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13BrCl2/c1-4-10(3,13)9(12)6-5-8(2)7-11/h4-7,9H,1H2,2-3H3/b6-5+,8-7-/t9-,10-/m1/s1

> <INCHI_KEY>
NYXZIUNCCXZQRA-GSOUXCDMSA-N

> <FORMULA>
C10H13BrCl2

> <MOLECULAR_WEIGHT>
284.02

> <EXACT_MASS>
281.957769

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.235223788128316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z,3E,5R,6R)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene

> <JCHEM_LOGP>
4.615597507333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3E,5R,6R)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0312287 ((1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene)

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PDB for NP0312287 ((1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -1.127   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       6.160  -4.207   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       3.850  -4.001   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0312287 ((1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene)
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SMILES for NP0312287 ((1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene)
C\C(=C\Br)\C=C\[C@@H](Cl)[C@](C)(Cl)C=C
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INCHI for NP0312287 ((1z,3e,5r,6r)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene)
InChI=1S/C10H13BrCl2/c1-4-10(3,13)9(12)6-5-8(2)7-11/h4-7,9H,1H2,2-3H3/b6-5+,8-7-/t9-,10-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H13BrCl2
Average Mass284.0200 Da
Monoisotopic Mass281.95777 Da
IUPAC Name(1Z,3E,5R,6R)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
Traditional Name(1Z,3E,5R,6R)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
CAS Registry NumberNot Available
SMILES
C\C(=C\Br)\C=C\[C@@H](Cl)[C@](C)(Cl)C=C
InChI Identifier
InChI=1S/C10H13BrCl2/c1-4-10(3,13)9(12)6-5-8(2)7-11/h4-7,9H,1H2,2-3H3/b6-5+,8-7-/t9-,10-/m1/s1
InChI KeyNYXZIUNCCXZQRA-GSOUXCDMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Plocamium cornutumLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.18 m³·mol⁻¹ChemAxon
Polarizability24.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]