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Showing NP-Card for 5-methylcyclohexane-1,2,4-triol (NP0242258)

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Record Information
Version2.0
Created at2022-09-07 02:32:48 UTC
Updated at2022-09-07 02:32:48 UTC
NP-MRD IDNP0242258
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-methylcyclohexane-1,2,4-triol
Description5-Methylcyclohexane-1,2,4-triol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 5-Methylcyclohexane-1,2,4-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0242258 (5-methylcyclohexane-1,2,4-triol)


  Mrv0541 04121502142D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0242258 (5-methylcyclohexane-1,2,4-triol)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.5825   -0.0963    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -0.0517   -0.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4608   -1.2814    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -1.2587   -0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4391   -2.4869   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -0.1320   -0.0106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8958   -0.1416   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.1594   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.1520    0.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0775    2.3214   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025   -1.0827    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    0.0647   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    0.6688    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -0.0558   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -2.2052    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -1.1044    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -0.9649   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -2.4131   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.2633    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.5015   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    2.0210    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.3522   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    1.2070    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    3.0901    0.2806 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  6 19  1  1
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  1
 10 24  1  0
M  END
Download

3D SDF for NP0242258 (5-methylcyclohexane-1,2,4-triol)


  Mrv0541 04121502142D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(O)C(O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-4-2-6(9)7(10)3-5(4)8/h4-10H,2-3H2,1H3

> <INCHI_KEY>
DKCGTIMNFPMKNS-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.186

> <EXACT_MASS>
146.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.647285939036795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylcyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.8887498506666668

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.811691076687968

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.816444223717376

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8571892438414235

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
36.7345

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0242258 (5-methylcyclohexane-1,2,4-triol)

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PDB for NP0242258 (5-methylcyclohexane-1,2,4-triol)
HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    2   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0242258 (5-methylcyclohexane-1,2,4-triol)
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SMILES for NP0242258 (5-methylcyclohexane-1,2,4-triol)
CC1CC(O)C(O)CC1O
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INCHI for NP0242258 (5-methylcyclohexane-1,2,4-triol)
InChI=1S/C7H14O3/c1-4-2-6(9)7(10)3-5(4)8/h4-10H,2-3H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H14O3
Average Mass146.1860 Da
Monoisotopic Mass146.09429 Da
IUPAC Name5-methylcyclohexane-1,2,4-triol
Traditional Name5-methylcyclohexane-1,2,4-triol
CAS Registry NumberNot Available
SMILES
CC1CC(O)C(O)CC1O
InChI Identifier
InChI=1S/C7H14O3/c1-4-2-6(9)7(10)3-5(4)8/h4-10H,2-3H2,1H3
InChI KeyDKCGTIMNFPMKNS-UHFFFAOYSA-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 cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclohexanols  
Alternative Parents
Substituents
  • Cyclohexanol
    • 

  • Cyclitol or derivatives
    • 

  • Cyclic alcohol
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP-0.94ALOGPS
logP-0.89ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)13.82ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.73 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound56660799  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]