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Showing NP-Card for 4-methyl-5,6-diihydro-2H-pyran-2-one (NP0333679)

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Record Information
Version2.0
Created at2024-07-31 23:53:57 UTC
Updated at2024-09-16 10:46:52 UTC
NP-MRD IDNP0333679
Natural Product DOIhttps://doi.org/10.57994/3158
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-methyl-5,6-diihydro-2H-pyran-2-one
Description2381-87-5 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. 4-methyl-5,6-diihydro-2H-pyran-2-one was first documented in 2022 (PMID: 36676948). 2381-87-5 Is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333679 (4-methyl-5,6-diihydro-2H-pyran-2-one)


  Mrv1533004251504272D          

  8  8  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 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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
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3D MOL for NP0333679 (4-methyl-5,6-diihydro-2H-pyran-2-one)

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3D SDF for NP0333679 (4-methyl-5,6-diihydro-2H-pyran-2-one)

  Mrv1533004251504272D          

  8  8  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 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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)OCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-5-2-3-8-6(7)4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
RPEASMBMVIKUTH-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.401966497428706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.068638065333333

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.47673745779699

> <JCHEM_PKA_STRONGEST_BASIC>
-6.80280395130158

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
30.2844

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333679 (4-methyl-5,6-diihydro-2H-pyran-2-one)
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PDB for NP0333679 (4-methyl-5,6-diihydro-2H-pyran-2-one)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-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  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0333679 (4-methyl-5,6-diihydro-2H-pyran-2-one)
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SMILES for NP0333679 (4-methyl-5,6-diihydro-2H-pyran-2-one)
CC1=CC(=O)OCC1
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INCHI for NP0333679 (4-methyl-5,6-diihydro-2H-pyran-2-one)
InChI=1S/C6H8O2/c1-5-2-3-8-6(7)4-5/h4H,2-3H2,1H3
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Synonyms
ValueSource
2,3-Anhydromevalonic acidMeSH
Chemical FormulaC6H8O2
Average Mass112.1280 Da
Monoisotopic Mass112.05243 Da
IUPAC Name4-methyl-5,6-dihydro-2H-pyran-2-one
Traditional Name4-methyl-5,6-dihydropyran-2-one
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)OCC1
InChI Identifier
InChI=1S/C6H8O2/c1-5-2-3-8-6(7)4-5/h4H,2-3H2,1H3
InChI KeyRPEASMBMVIKUTH-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, experimental)livia.soman@unifesp.brUnifesp - Universidade Federal de São PauloLívia Soman2024-07-31View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
setosum
      Not 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
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.88ALOGPS
logP1.07ChemAxon
logS-0.48ALOGPS
pKa (Strongest Acidic)17.48ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.28 m³·mol⁻¹ChemAxon
Polarizability11.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound557445  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available