NP-MRD: Showing NP-Card for 6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone (NP0339860)

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Record Information

Version

2.0

Created at

2024-09-11 23:54:25 UTC

Updated at

2024-09-11 23:54:25 UTC

NP-MRD ID

NP0339860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005141521412D          

 15 15  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
    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 O   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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  1  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
  6 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  2  0  0  0  0
  4 14  2  0  0  0  0
  2 15  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
NP0339860

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3/p-1

> <INCHI_KEY>
GACVANPZCDHOHT-UHFFFAOYSA-M

> <FORMULA>
C11H13O4

> <MOLECULAR_WEIGHT>
209.222

> <EXACT_MASS>
209.081932479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.104239744877965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6690188706666662

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.452552810417945

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.740293859482907

> <JCHEM_PKA_STRONGEST_BASIC>
-5.974194827873387

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
67.7202

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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  -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  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14    4                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₃O₄

Average Mass

209.2220 Da

Monoisotopic Mass

209.08193 Da

IUPAC Name

6-(4-methyl-2-oxopentyl)-2-oxo-2H-pyran-4-olate

Traditional Name

2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)CC1=CC([O-])=CC(=O)O1

InChI Identifier

InChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3/p-1

InChI Key

GACVANPZCDHOHT-UHFFFAOYSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Heteroaromatic compound
Vinylogous acid
Lactone
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

an oxygen heterocycle (CPD-7147 )

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	1.39	ALOGPS
logP	1.67	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.72 m³·mol⁻¹	ChemAxon
Polarizability	21.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030590

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone (NP0339860)

MOL for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

3D MOL for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

3D SDF for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

3D-SDF for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

PDB for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

3D PDB for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

SMILES for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

INCHI for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

Structure for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)

3D Structure for NP0339860 (6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone)