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Showing NP-Card for (1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol (NP0316441)

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Record Information
Version2.0
Created at2022-09-11 15:38:42 UTC
Updated at2022-09-11 15:38:42 UTC
NP-MRD IDNP0316441
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol
Description(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol is found in Plocamium cartilagineum. Based on a literature review very few articles have been published on (1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0316441 ((1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol)


  Mrv1652309112217382D          

 11 10  0  0  1  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 Cl  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    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  1  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0316441 ((1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.3514    1.0754    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.1328    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -1.6117    0.9113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.0689   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.2620   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -1.0810    0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5632   -0.7052    1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.1452   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.3028   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.5916   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.4741   -1.1183 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    1.6954   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    0.7205   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.6643    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.8371   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -1.5117   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.1342    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -2.0964    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    0.0800    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    1.8611   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    1.7446    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    1.5325   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -1.6473   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  1
  7 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for NP0316441 ((1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol)


  Mrv1652309112217382D          

 11 10  0  0  1  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 Cl  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    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  1  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316441

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12Cl2O/c1-6(5-9)8(11)4-3-7(2)10/h3,5,8,11H,4H2,1-2H3/b6-5+,7-3-/t8-/m1/s1

> <INCHI_KEY>
AAGSVSIRUBZUSD-XBPNJTTCSA-N

> <FORMULA>
C8H12Cl2O

> <MOLECULAR_WEIGHT>
195.08

> <EXACT_MASS>
194.0265204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.58670338561186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol

> <JCHEM_LOGP>
2.2424465553333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.500569775170682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.017250780340344

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.71619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0316441 ((1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol)

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PDB for NP0316441 ((1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol)
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       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       6.930   1.334   0.000  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.540   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0316441 ((1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol)
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SMILES for NP0316441 ((1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol)
C\C(Cl)=C\C[C@@H](O)C(\C)=C\Cl
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INCHI for NP0316441 ((1e,3r,5z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol)
InChI=1S/C8H12Cl2O/c1-6(5-9)8(11)4-3-7(2)10/h3,5,8,11H,4H2,1-2H3/b6-5+,7-3-/t8-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H12Cl2O
Average Mass195.0800 Da
Monoisotopic Mass194.02652 Da
IUPAC Name(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol
Traditional Name(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-ol
CAS Registry NumberNot Available
SMILES
C\C(Cl)=C\C[C@@H](O)C(\C)=C\Cl
InChI Identifier
InChI=1S/C8H12Cl2O/c1-6(5-9)8(11)4-3-7(2)10/h3,5,8,11H,4H2,1-2H3/b6-5+,7-3-/t8-/m1/s1
InChI KeyAAGSVSIRUBZUSD-XBPNJTTCSA-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 cartilagineumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Chloroalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl chloride
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP2.24ChemAxon
pKa (Strongest Acidic)14.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.72 m³·mol⁻¹ChemAxon
Polarizability19.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162892007  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]