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Showing NP-Card for (1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane (NP0192167)

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Record Information
Version2.0
Created at2022-09-04 09:18:52 UTC
Updated at2022-09-04 09:18:52 UTC
NP-MRD IDNP0192167
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane
DescriptionBornyl chloride, (+)- belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on Bornyl chloride, (+)-.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0192167 ((1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane)


  Mrv1652309042211182D          

 11 12  0  0  1  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6340   -0.6957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   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  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for NP0192167 ((1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.1520   -1.6379   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.2434   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    0.7157   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -0.2130    1.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1239    1.2178    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    1.4513    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.1905   -0.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5651    0.3834   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.8722   -0.0824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1108   -0.1948   -0.0278 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.0681    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -2.4069   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -1.7676   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -1.8448   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    0.4508   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    1.7734   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    0.6314    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.5400    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    1.2570    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.9287    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.5315    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    2.3464   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    1.2104   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836   -0.4832   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.7432   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.8141   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -2.1148    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -0.6308    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 11 27  1  0
 11 28  1  0
M  END
Download

3D SDF for NP0192167 ((1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane)


  Mrv1652309042211182D          

 11 12  0  0  1  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6340   -0.6957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   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  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](Cl)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17Cl/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+,10+/m1/s1

> <INCHI_KEY>
XXZAOMJCZBZKPV-WEDXCCLWSA-N

> <FORMULA>
C10H17Cl

> <MOLECULAR_WEIGHT>
172.7

> <EXACT_MASS>
172.1018782

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.614965133062828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4R)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane

> <JCHEM_LOGP>
3.3440497403333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.365300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0192167 ((1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane)

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PDB for NP0192167 ((1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.389   0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.864   0.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.389  -0.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.249   1.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.916   1.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.916  -0.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.249  -1.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.249  -2.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.583  -0.529   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       4.917  -1.299   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       3.583   1.011   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0192167 ((1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane)
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SMILES for NP0192167 ((1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane)
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](Cl)C2
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INCHI for NP0192167 ((1r,2s,4r)-2-chloro-1,7,7-trimethylbicyclo[2.2.1]heptane)
InChI=1S/C10H17Cl/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H17Cl
Average Mass172.7000 Da
Monoisotopic Mass172.10188 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](Cl)C2
InChI Identifier
InChI=1S/C10H17Cl/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
InChI KeyXXZAOMJCZBZKPV-WEDXCCLWSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
    • 

  • Bornane monoterpenoid
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19953307  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12300207  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]