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Showing NP-Card for 1-Chloro-2,4-octodien-6-ol (NP0057351)

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Record Information
Version2.0
Created at2022-04-28 02:48:45 UTC
Updated at2022-04-28 02:48:45 UTC
NP-MRD IDNP0057351
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Chloro-2,4-octodien-6-ol
Description(1S,4E)-4-(2-chloroethylidene)-6,6-dimethylcyclohex-2-en-1-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). 1-Chloro-2,4-octodien-6-ol is found in Ochtodes crockeri. Based on a literature review very few articles have been published on (1S,4E)-4-(2-chloroethylidene)-6,6-dimethylcyclohex-2-en-1-ol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057351 (1-Chloro-2,4-octodien-6-ol)


  Mrv1652304282204482D          

 12 12  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
Download

3D MOL for NP0057351 (1-Chloro-2,4-octodien-6-ol)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.1702    2.0231   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    0.6502   -0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4276   -0.4324   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    0.4834   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -0.7175    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -1.1715    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.5533   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.0780    0.4992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.3728    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.8354    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    0.4709    1.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9012    0.4760    0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    2.7627   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    2.1450   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    2.2244   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -1.3649   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.1125   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -0.6239   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.3746   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    1.3820    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -2.0628    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    0.3556   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -1.2424   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -2.3300    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.3480    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.3009    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -0.4031    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  1
 12 27  1  0
M  END
Download

3D SDF for NP0057351 (1-Chloro-2,4-octodien-6-ol)


  Mrv1652304282204482D          

 12 12  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C\C(=C/CCl)C=C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15ClO/c1-10(2)7-8(5-6-11)3-4-9(10)12/h3-5,9,12H,6-7H2,1-2H3/b8-5-/t9-/m0/s1

> <INCHI_KEY>
BWDHVVRXGNZMSK-RDOCRHDPSA-N

> <FORMULA>
C10H15ClO

> <MOLECULAR_WEIGHT>
186.68

> <EXACT_MASS>
186.0811428

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.350663727668202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4E)-4-(2-chloroethylidene)-6,6-dimethylcyclohex-2-en-1-ol

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.217481922

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.562284701838287

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2406566714159322

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
53.933099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4E)-4-(2-chloroethylidene)-6,6-dimethylcyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0057351 (1-Chloro-2,4-octodien-6-ol)

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PDB for NP0057351 (1-Chloro-2,4-octodien-6-ol)
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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   11   12                                             
CONECT    9    8    1   10                                                  
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0057351 (1-Chloro-2,4-octodien-6-ol)
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SMILES for NP0057351 (1-Chloro-2,4-octodien-6-ol)
CC1(C)C\C(=C/CCl)C=C[C@@H]1O
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INCHI for NP0057351 (1-Chloro-2,4-octodien-6-ol)
InChI=1S/C10H15ClO/c1-10(2)7-8(5-6-11)3-4-9(10)12/h3-5,9,12H,6-7H2,1-2H3/b8-5-/t9-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H15ClO
Average Mass186.6800 Da
Monoisotopic Mass186.08114 Da
IUPAC Name(1S,4E)-4-(2-chloroethylidene)-6,6-dimethylcyclohex-2-en-1-ol
Traditional Name(1S,4E)-4-(2-chloroethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CAS Registry NumberNot Available
SMILES
CC1(C)C\C(=C/CCl)C=C[C@@H]1O
InChI Identifier
InChI=1S/C10H15ClO/c1-10(2)7-8(5-6-11)3-4-9(10)12/h3-5,9,12H,6-7H2,1-2H3/b8-5-/t9-/m0/s1
InChI KeyBWDHVVRXGNZMSK-RDOCRHDPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ochtodes crockeri-
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
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.7ALOGPS
logP2.22ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)18.56ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.93 m³·mol⁻¹ChemAxon
Polarizability20.35 ųChemAxon
Number of Rings1ChemAxon
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 ID10260861  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21631033  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available