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Showing NP-Card for 2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol (NP0212327)

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Record Information
Version2.0
Created at2022-09-05 10:57:28 UTC
Updated at2022-09-05 10:57:28 UTC
NP-MRD IDNP0212327
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol
DescriptionDTXSID00571821 belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. 2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol is found in Tanacetum vulgare. Based on a literature review very few articles have been published on DTXSID00571821.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0212327 (2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol)


  Mrv1652309052212572D          

 11 11  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for NP0212327 (2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol)

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9536   -1.7229    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -0.8027    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.4479   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    1.0652   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.8368    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    1.9322   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -0.1674   -0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7641    0.0717    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -1.1487    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584   -0.8973    0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -1.1523    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -1.1572    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -2.1390   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -2.5773    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.9991   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    1.1379    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    2.4135    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    2.5535    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    1.3193   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    2.7323   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    2.4290   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.4794   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    0.9541   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.2874    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.9925    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.3777   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -1.3813    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -2.2045    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.9794    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  6
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0212327 (2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol)


  Mrv1652309052212572D          

 11 11  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(C)(C)[C@@H](CCO)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8-6-9(4-5-11)10(2,3)7-8/h7,9,11H,4-6H2,1-3H3/t9-/m0/s1

> <INCHI_KEY>
PILKKVFRRXUBOT-VIFPVBQESA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17700205840241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R)-2,2,4-trimethylcyclopent-3-en-1-yl]ethan-1-ol

> <JCHEM_LOGP>
1.9862583010000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.230898546504083

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8230049757591136

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0212327 (2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol)

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PDB for NP0212327 (2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.915   0.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.379   1.096   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0212327 (2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol)
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SMILES for NP0212327 (2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol)
CC1=CC(C)(C)[C@@H](CCO)C1
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INCHI for NP0212327 (2-[(1r)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol)
InChI=1S/C10H18O/c1-8-6-9(4-5-11)10(2,3)7-8/h7,9,11H,4-6H2,1-3H3/t9-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O
Average Mass154.2530 Da
Monoisotopic Mass154.13577 Da
IUPAC Name2-[(1R)-2,2,4-trimethylcyclopent-3-en-1-yl]ethan-1-ol
Traditional Name2-[(1R)-2,2,4-trimethylcyclopent-3-en-1-yl]ethanol
CAS Registry NumberNot Available
SMILES
CC1=CC(C)(C)[C@@H](CCO)C1
InChI Identifier
InChI=1S/C10H18O/c1-8-6-9(4-5-11)10(2,3)7-8/h7,9,11H,4-6H2,1-3H3/t9-/m0/s1
InChI KeyPILKKVFRRXUBOT-VIFPVBQESA-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
Tanacetum vulgareLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonocyclic monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP1.99ChemAxon
pKa (Strongest Acidic)17.23ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.51 m³·mol⁻¹ChemAxon
Polarizability19.18 ųChemAxon
Number of Rings1ChemAxon
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 ID10257396  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15348625  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]