Np mrd loader

Showing NP-Card for (2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol (NP0057838)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 03:12:44 UTC
Updated at2022-04-28 03:12:44 UTC
NP-MRD IDNP0057838
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol
Description(1R,2S,3S,4S)-2,3-dimethylbicyclo[2.2.1]Heptan-2-ol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol is found in Santalum album . Based on a literature review very few articles have been published on (1R,2S,3S,4S)-2,3-dimethylbicyclo[2.2.1]Heptan-2-ol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057838 ((2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol)


  Mrv1652304282205122D          

 10 11  0  0  1  0            999 V2000
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -0.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    1.0257    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  6  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
M  END
Download

3D MOL for NP0057838 ((2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.2150    1.7310    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    0.8937   -0.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0165    1.0167   -0.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5661    0.6401    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -0.8322    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -1.2066   -0.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3946   -0.2563   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.5808   -0.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5540   -0.9992    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -1.0448   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    2.7065   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    2.0460    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    1.2809    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.2552   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.9140   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    0.7105    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.2487    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -1.0288    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -1.4473    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -2.2343   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.4365   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -0.2854   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -2.0615    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.0778    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -0.4237    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -1.5281   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  6
  8  2  1  0
  7  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  6
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  6
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
M  END
Download

3D SDF for NP0057838 ((2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol)


  Mrv1652304282205122D          

 10 11  0  0  1  0            999 V2000
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -0.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    1.0257    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  6  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0057838

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-6-7-3-4-8(5-7)9(6,2)10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1

> <INCHI_KEY>
DXAQHKPBQZSMSM-RBXMUDONSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.226

> <EXACT_MASS>
140.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.563147784988665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.6699403126666663

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.91405774190417

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6493911436911156

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.00229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0057838 ((2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol)

Download
PDB for NP0057838 ((2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-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       2.018   1.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.685   1.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.685  -0.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.018  -1.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.352  -0.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.352   1.145   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.403   0.375   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.854  -0.449   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.131  -1.701   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.649   1.915   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8    9                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    1                                                       
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

Download
3D PDB for NP0057838 ((2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol)
Download
SMILES for NP0057838 ((2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol)
C[C@H]1[C@H]2CC[C@H](C2)[C@]1(C)O
Download
INCHI for NP0057838 ((2-exo,3-endo)-2,3-dimethyl-Bicyclo[2.2.1]heptan-2-ol)
InChI=1S/C9H16O/c1-6-7-3-4-8(5-7)9(6,2)10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC9H16O
Average Mass140.2260 Da
Monoisotopic Mass140.12012 Da
IUPAC Name(1R,2S,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptan-2-ol
Traditional Name(1R,2S,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptan-2-ol
CAS Registry NumberNot Available
SMILES
C[C@H]1[C@H]2CC[C@H](C2)[C@]1(C)O
InChI Identifier
InChI=1S/C9H16O/c1-6-7-3-4-8(5-7)9(6,2)10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1
InChI KeyDXAQHKPBQZSMSM-RBXMUDONSA-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
Santalum albumPlant
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
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP2.15ALOGPS
logP1.67ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.91ChemAxon
pKa (Strongest Basic)-0.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41 m³·mol⁻¹ChemAxon
Polarizability16.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound12315275  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available