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Showing NP-Card for (±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone (NP0335378)

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Record Information
Version2.0
Created at2024-09-11 01:19:50 UTC
Updated at2024-09-11 01:19:50 UTC
NP-MRD IDNP0335378
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335378 ((±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone)


  Mrv2104 05262303522D          

 10 10  0  0  0  0            999 V2000
   -1.0309   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3296    0.0000 O   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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  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
M  END
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3D MOL for NP0335378 ((±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone)

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3D SDF for NP0335378 ((±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone)

  Mrv2104 05262303522D          

 10 10  0  0  0  0            999 V2000
   -1.0309   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3296    0.0000 O   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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  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
M  END
> <DATABASE_ID>
NP0335378

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3

> <INCHI_KEY>
IUFQZPBIRYFPFD-UHFFFAOYNA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.154

> <EXACT_MASS>
142.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.371128599755835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-3-hydroxy-4-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
1.2004165986666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.467010412496485

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.671834343280873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0069430961725505

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
36.4396

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-3-hydroxy-4-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335378 ((±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone)
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PDB for NP0335378 ((±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.924  -1.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.692  -0.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.846  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.770   0.615   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.846   1.847   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.692   1.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.924   2.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.310   1.693   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.308  -2.155   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.310   0.615   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0335378 ((±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone)
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SMILES for NP0335378 ((±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone)
CCC1OC(=O)C(O)=C1C
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INCHI for NP0335378 ((±)-5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone)
InChI=1/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3
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SynonymsNot Available
Chemical FormulaC7H10O3
Average Mass142.1540 Da
Monoisotopic Mass142.06299 Da
IUPAC Name5-ethyl-3-hydroxy-4-methyl-2,5-dihydrofuran-2-one
Traditional Name5-ethyl-3-hydroxy-4-methyl-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CCC1OC(=O)C(O)=C1C
InChI Identifier
InChI=1/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3
InChI KeyIUFQZPBIRYFPFD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.2ChemAxon
pKa (Strongest Acidic)8.67ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.44 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available