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Showing NP-Card for 3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol (NP0337007)

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Record Information
Version2.0
Created at2024-09-11 08:51:41 UTC
Updated at2024-09-11 08:51:42 UTC
NP-MRD IDNP0337007
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol
Description Based on a literature review very few articles have been published on 3-(5,6,6-Trimethylbicyclo[2.2.1]Hept-1-yl)cyclohexanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337007 (3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol)


  Mrv2104 05262311232D          

 17 19  0  0  0  0            999 V2000
    1.1666    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    2.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for NP0337007 (3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol)

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3D SDF for NP0337007 (3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol)

  Mrv2104 05262311232D          

 17 19  0  0  0  0            999 V2000
    1.1666    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    2.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394   -2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CC(CC2C2CCCC(O)C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3

> <INCHI_KEY>
BWVZAZPLUTUBKD-UHFFFAOYNA-N

> <FORMULA>
C16H28O

> <MOLECULAR_WEIGHT>
236.399

> <EXACT_MASS>
236.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.540574984276077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

> <JCHEM_LOGP>
3.709109350666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.30983395762099

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3510786269365784

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
71.2408

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isobornyl cyclohexanol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337007 (3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol)
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PDB for NP0337007 (3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.178   4.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.267   2.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.722   1.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.225   1.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.272   2.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.680   3.743   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.272   4.832   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.816  -0.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.680  -0.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.680  -2.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.544  -2.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.498  -1.701   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.769  -1.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.267  -1.837   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.314  -4.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.952  -3.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.272  -4.832   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   12                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12    8   11                                                       
CONECT   13    9   14   16                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   11   13   15   17                                             
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

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3D PDB for NP0337007 (3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol)
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SMILES for NP0337007 (3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol)
CC1C2CC(CC2C2CCCC(O)C2)C1(C)C
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INCHI for NP0337007 (3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol)
InChI=1/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3
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SynonymsNot Available
Chemical FormulaC16H28O
Average Mass236.3990 Da
Monoisotopic Mass236.21402 Da
IUPAC Name3-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
Traditional Nameisobornyl cyclohexanol
CAS Registry NumberNot Available
SMILES
CC1C2CC(CC2C2CCCC(O)C2)C1(C)C
InChI Identifier
InChI=1/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3
InChI KeyBWVZAZPLUTUBKD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP3.71ChemAxon
pKa (Strongest Acidic)18.31ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.24 m³·mol⁻¹ChemAxon
Polarizability29.54 ųChemAxon
Number of Rings3ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available