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Showing NP-Card for 2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde (NP0308429)

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Record Information
Version2.0
Created at2022-09-11 02:11:24 UTC
Updated at2022-09-11 02:11:24 UTC
NP-MRD IDNP0308429
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde
Description2-Hydroxy-3-oxo-3,6-dihydro-2H-pyran-2-carbaldehyde belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on 2-hydroxy-3-oxo-3,6-dihydro-2H-pyran-2-carbaldehyde.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0308429 (2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde)


  Mrv1652309112204112D          

 10 10  0  0  0  0            999 V2000
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    0.1842    1.8695    0.0000 O   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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for NP0308429 (2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7018    0.0542    1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.0360    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.0553   -0.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0120   -0.1666   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -1.1485   -0.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.1713    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.1074    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    1.2534   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    1.2055   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    2.1557   -1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.1013    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -0.8628   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -1.9168   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.5975    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.0870    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    2.1928   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3  2  1  0
  2  1  2  0
  9  3  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  2 11  1  0
M  END
Download

3D SDF for NP0308429 (2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde)


  Mrv1652309112204112D          

 10 10  0  0  0  0            999 V2000
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    0.1842    1.8695    0.0000 O   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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0308429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1(OCC=CC1=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2

> <INCHI_KEY>
MBIIINATINKOKL-UHFFFAOYSA-N

> <FORMULA>
C6H6O4

> <MOLECULAR_WEIGHT>
142.11

> <EXACT_MASS>
142.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.101283641048598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-oxo-3,6-dihydro-2H-pyran-2-carbaldehyde

> <JCHEM_LOGP>
0.11109913466666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.429496350974063

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.73195802154777

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4446023918579

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
33.0799

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-oxo-6H-pyran-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0308429 (2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde)

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PDB for NP0308429 (2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       3.840   3.222   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.344   3.490   0.000  0.00  0.00           O+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   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    9                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   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 NP0308429 (2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde)
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SMILES for NP0308429 (2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde)
OC1(OCC=CC1=O)C=O
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INCHI for NP0308429 (2-hydroxy-3-oxo-6h-pyran-2-carbaldehyde)
InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H6O4
Average Mass142.1100 Da
Monoisotopic Mass142.02661 Da
IUPAC Name2-hydroxy-3-oxo-3,6-dihydro-2H-pyran-2-carbaldehyde
Traditional Name2-hydroxy-3-oxo-6H-pyran-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
OC1(OCC=CC1=O)C=O
InChI Identifier
InChI=1S/C6H6O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,4,9H,3H2
InChI KeyMBIIINATINKOKL-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 dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrans  
Sub ClassPyranones and derivatives  
Direct ParentDihydropyranones  
Alternative Parents
Substituents
  • Dihydropyranone
    • 

  • Acyloin
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP0.11ChemAxon
pKa (Strongest Acidic)8.73ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.08 m³·mol⁻¹ChemAxon
Polarizability12.1 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 ID24189686  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20246479  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]