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Showing NP-Card for 6-(4-hydroxypentyl)pyran-2-one (NP0303995)

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Record Information
Version2.0
Created at2022-09-10 18:46:36 UTC
Updated at2022-09-10 18:46:36 UTC
NP-MRD IDNP0303995
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(4-hydroxypentyl)pyran-2-one
DescriptionCHEMBL491536 belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 6-(4-hydroxypentyl)pyran-2-one is found in Trichoderma viride. CHEMBL491536 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0303995 (6-(4-hydroxypentyl)pyran-2-one)


  Mrv1533005011512282D          

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
Download

3D MOL for NP0303995 (6-(4-hydroxypentyl)pyran-2-one)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.0058    1.0712    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -0.0251    0.0014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9135    0.4949   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.0671    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -0.3683    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.2956    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -0.5508    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.4504   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.2339   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    0.8323    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.7074    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.2679    2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.0426    1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    1.8270    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    0.6381    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    1.6029    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501   -0.4307    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    1.4316   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -1.5361    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.8644   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.0670   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    0.4299    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -2.1466   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.6743    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -0.9198   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    0.2916   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    1.3911    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  6
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

3D SDF for NP0303995 (6-(4-hydroxypentyl)pyran-2-one)


  Mrv1533005011512282D          

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCCC1=CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-8(11)4-2-5-9-6-3-7-10(12)13-9/h3,6-8,11H,2,4-5H2,1H3

> <INCHI_KEY>
CVNFBGPWRFXIDP-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.219

> <EXACT_MASS>
182.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.673871314444575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4-hydroxypentyl)-2H-pyran-2-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.339651348333333

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.759081464073795

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5919757437408575

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
51.9881

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-hydroxypentyl)pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0303995 (6-(4-hydroxypentyl)pyran-2-one)

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PDB for NP0303995 (6-(4-hydroxypentyl)pyran-2-one)
HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0303995 (6-(4-hydroxypentyl)pyran-2-one)
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SMILES for NP0303995 (6-(4-hydroxypentyl)pyran-2-one)
CC(O)CCCC1=CC=CC(=O)O1
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INCHI for NP0303995 (6-(4-hydroxypentyl)pyran-2-one)
InChI=1S/C10H14O3/c1-8(11)4-2-5-9-6-3-7-10(12)13-9/h3,6-8,11H,2,4-5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O3
Average Mass182.2190 Da
Monoisotopic Mass182.09429 Da
IUPAC Name6-(4-hydroxypentyl)-2H-pyran-2-one
Traditional Name6-(4-hydroxypentyl)pyran-2-one
CAS Registry NumberNot Available
SMILES
CC(O)CCCC1=CC=CC(=O)O1
InChI Identifier
InChI=1S/C10H14O3/c1-8(11)4-2-5-9-6-3-7-10(12)13-9/h3,6-8,11H,2,4-5H2,1H3
InChI KeyCVNFBGPWRFXIDP-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 Origin
Species NameSourceReference
Trichoderma virideLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrans  
Sub ClassPyranones and derivatives  
Direct ParentPyranones and derivatives  
Alternative Parents
Substituents
  • Pyranone
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.84ALOGPS
logP1.34ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)17.76ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.99 m³·mol⁻¹ChemAxon
Polarizability19.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound15789298  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]