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Showing NP-Card for 6-isobutyl-4-hydroxy-2-pyrone (NP0339862)

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Record Information
Version2.0
Created at2024-09-11 23:54:56 UTC
Updated at2024-09-11 23:54:57 UTC
NP-MRD IDNP0339862
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-isobutyl-4-hydroxy-2-pyrone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339862 (6-isobutyl-4-hydroxy-2-pyrone)


  Mrv1533005141521412D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    0.7145   -0.4125    0.0000 C   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   -0.4125    0.0000 O   0  5  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    2.0625    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  1  10  -1
M  END
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3D MOL for NP0339862 (6-isobutyl-4-hydroxy-2-pyrone)

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3D SDF for NP0339862 (6-isobutyl-4-hydroxy-2-pyrone)

  Mrv1533005141521412D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    0.7145   -0.4125    0.0000 C   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   -0.4125    0.0000 O   0  5  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    2.0625    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
NP0339862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1=CC([O-])=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3/p-1

> <INCHI_KEY>
DFYHDDCNKMPXMX-UHFFFAOYSA-M

> <FORMULA>
C9H11O3

> <MOLECULAR_WEIGHT>
167.185

> <EXACT_MASS>
167.071367794

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.099368431132135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-methylpropyl)-2-oxo-2H-pyran-4-olate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.8031918059999998

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.933792272127278

> <JCHEM_PKA_STRONGEST_BASIC>
-5.889559260172764

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
58.0308

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpropyl)-6-oxopyran-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339862 (6-isobutyl-4-hydroxy-2-pyrone)
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PDB for NP0339862 (6-isobutyl-4-hydroxy-2-pyrone)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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  -0.770   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0339862 (6-isobutyl-4-hydroxy-2-pyrone)
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SMILES for NP0339862 (6-isobutyl-4-hydroxy-2-pyrone)
CC(C)CC1=CC([O-])=CC(=O)O1
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INCHI for NP0339862 (6-isobutyl-4-hydroxy-2-pyrone)
InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3/p-1
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SynonymsNot Available
Chemical FormulaC9H11O3
Average Mass167.1850 Da
Monoisotopic Mass167.07137 Da
IUPAC Name6-(2-methylpropyl)-2-oxo-2H-pyran-4-olate
Traditional Name2-(2-methylpropyl)-6-oxopyran-4-olate
CAS Registry NumberNot Available
SMILES
CC(C)CC1=CC([O-])=CC(=O)O1
InChI Identifier
InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3/p-1
InChI KeyDFYHDDCNKMPXMX-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Vinylogous acid
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic anion
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP2.02ALOGPS
logP1.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.03 m³·mol⁻¹ChemAxon
Polarizability17.1 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 IDFDB030599  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203460  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available