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Showing NP-Card for 3-(Hydroxymethyl)cyclopentanol (NP0137738)

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Record Information
Version2.0
Created at2022-05-31 16:31:27 UTC
Updated at2022-05-31 16:31:27 UTC
NP-MRD IDNP0137738
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(Hydroxymethyl)cyclopentanol
Description(1S,3S)-3-(Hydroxymethyl)cyclopentanol belongs to the class of organic compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group. Based on a literature review very few articles have been published on (1S,3S)-3-(Hydroxymethyl)cyclopentanol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0137738 (3-(Hydroxymethyl)cyclopentanol)


  Mrv1652305312218312D          

 10 10  0  0  1  0            999 V2000
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   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
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   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
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
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3D MOL for NP0137738 (3-(Hydroxymethyl)cyclopentanol)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.9207    0.0592    0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -0.6616   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    0.2359   -0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2201    0.9359    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.9888    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.3148    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8402   -0.2597   -0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.6022   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    0.2885   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.2018   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -1.4000    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.9579   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.9552    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    0.2796    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8761    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    1.0333    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -1.1097    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -1.0524   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -1.6921   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -0.3161   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3  8  1  0
  8  6  1  0
  6 17  1  1
  7 18  1  0
  5 15  1  0
  5 16  1  0
  4 13  1  0
  4 14  1  0
  3 12  1  6
  2 10  1  0
  2 11  1  0
  1  9  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for NP0137738 (3-(Hydroxymethyl)cyclopentanol)


  Mrv1652305312218312D          

 10 10  0  0  1  0            999 V2000
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   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
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   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
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)CC[C@]([H])(CO)C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c7-4-5-1-2-6(8)3-5/h5-8H,1-4H2/t5-,6-/m0/s1

> <INCHI_KEY>
ZBAXTIFHKIGLEJ-WDSKDSINSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.16

> <EXACT_MASS>
116.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.838088010040218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol

> <JCHEM_LOGP>
-0.2355809923333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.678562526790511

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.043082873416523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.594521071029215

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
31.074799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0137738 (3-(Hydroxymethyl)cyclopentanol)

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PDB for NP0137738 (3-(Hydroxymethyl)cyclopentanol)
HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -0.312   2.779   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -1.231  -0.049   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   10                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0137738 (3-(Hydroxymethyl)cyclopentanol)
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SMILES for NP0137738 (3-(Hydroxymethyl)cyclopentanol)
[H][C@]1(O)CC[C@]([H])(CO)C1
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INCHI for NP0137738 (3-(Hydroxymethyl)cyclopentanol)
InChI=1S/C6H12O2/c7-4-5-1-2-6(8)3-5/h5-8H,1-4H2/t5-,6-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H12O2
Average Mass116.1600 Da
Monoisotopic Mass116.08373 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number1007125-14-5
SMILES
[H][C@]1(O)CC[C@]([H])(CO)C1
InChI Identifier
InChI=1S/C6H12O2/c7-4-5-1-2-6(8)3-5/h5-8H,1-4H2/t5-,6-/m0/s1
InChI KeyZBAXTIFHKIGLEJ-WDSKDSINSA-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 cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclopentanols  
Alternative Parents
Substituents
  • Cyclopentanol
    • 

  • Cyclic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Primary 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28424388  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound58651115  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References