NP-MRD: Showing NP-Card for 3-Methoxy-2-methyl-4H-pyran-4-one (NP0331929)

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Record Information

Version

2.0

Created at

2023-10-07 20:03:55 UTC

Updated at

2024-09-03 04:17:26 UTC

NP-MRD ID

NP0331929

Natural Product DOI

https://doi.org/10.57994/1037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Methoxy-2-methyl-4H-pyran-4-one

Description

Based on a literature review very few articles have been published on 3-Methoxy-2-methyl-4H-pyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117013D          

 18 18  0  0  0  0            999 V2000
   -2.5168   -0.3128   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -0.3049   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    0.2119   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -0.6296    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.0560    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.1493    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    1.0970    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.9700   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    1.5245   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    2.2619   -1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1930   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.6465   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -0.2995    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -2.5025   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -2.6057    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.1477    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    1.4772    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    3.0122   -0.4796 H   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  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=O)C(OC([H])([H])[H])=C(O1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3/c1-5-7(9-2)6(8)3-4-10-5/h3-4H,1-2H3

> <INCHI_KEY>
NGGPLHHTRNJSDT-UHFFFAOYSA-N

> <FORMULA>
C7H8O3

> <MOLECULAR_WEIGHT>
140.138

> <EXACT_MASS>
140.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.6285791123555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-2-methyl-4H-pyran-4-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.6592553086666665

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816318596420926

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
38.473200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-2-methylpyran-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.517  -0.313  -0.060  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.363  -0.305  -0.845  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.146   0.212  -0.469  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.766  -0.630   0.174  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.425  -2.056   0.447  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.938  -0.149   0.540  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.295   1.097   0.327  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.434   1.970  -0.303  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.194   1.525  -0.709  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.643   2.262  -1.289  0.00  0.00           O+0
HETATM   11  H   UNK     0      -3.160  -1.193  -0.235  0.00  0.00           H+0
HETATM   12  H   UNK     0      -3.067   0.647  -0.279  0.00  0.00           H+0
HETATM   13  H   UNK     0      -2.264  -0.300   1.022  0.00  0.00           H+0
HETATM   14  H   UNK     0      -0.102  -2.502  -0.396  0.00  0.00           H+0
HETATM   15  H   UNK     0       1.398  -2.606   0.556  0.00  0.00           H+0
HETATM   16  H   UNK     0      -0.199  -2.148   1.358  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.276   1.477   0.641  0.00  0.00           H+0
HETATM   18  H   UNK     0       1.735   3.012  -0.480  0.00  0.00           H+0
CONECT    1    2   11   12   13                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   14   15   16                                             
CONECT    6    4    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    5                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇H₈O₃

Average Mass

140.1380 Da

Monoisotopic Mass

140.04734 Da

IUPAC Name

3-methoxy-2-methyl-4H-pyran-4-one

Traditional Name

3-methoxy-2-methylpyran-4-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=O)C(OC([H])([H])[H])=C(O1)C([H])([H])[H]

InChI Identifier

InChI=1S/C7H8O3/c1-5-7(9-2)6(8)3-4-10-5/h3-4H,1-2H3

InChI Key

NGGPLHHTRNJSDT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	ffmaglangit@up.edu.ph	University of the Philippines Cebu	Fleurdeliz Maglangit	2023-10-07	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Alkyl aryl ether
Heteroaromatic compound
Cyclic ketone
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.47	ALOGPS
logP	0.66	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.47 m³·mol⁻¹	ChemAxon
Polarizability	13.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

510850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

587693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Methoxy-2-methyl-4H-pyran-4-one (NP0331929)

MOL for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

3D MOL for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

3D SDF for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

3D-SDF for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

PDB for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

3D PDB for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

SMILES for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

INCHI for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

Structure for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)

3D Structure for NP0331929 (3-Methoxy-2-methyl-4H-pyran-4-one)