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Showing NP-Card for 4-hydroxy-5-methyl-2-methylene-3(2H)-furanone (NP0339699)

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Record Information
Version2.0
Created at2024-09-11 23:07:19 UTC
Updated at2024-09-11 23:07:19 UTC
NP-MRD IDNP0339699
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxy-5-methyl-2-methylene-3(2H)-furanone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339699 (4-hydroxy-5-methyl-2-methylene-3(2H)-furanone)


  Mrv1533005141512322D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for NP0339699 (4-hydroxy-5-methyl-2-methylene-3(2H)-furanone)

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3D SDF for NP0339699 (4-hydroxy-5-methyl-2-methylene-3(2H)-furanone)

  Mrv1533005141512322D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
NP0339699

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3/p-1

> <INCHI_KEY>
NPMQEIOINVDLMV-UHFFFAOYSA-M

> <FORMULA>
C6H5O3

> <MOLECULAR_WEIGHT>
125.104

> <EXACT_MASS>
125.024417601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.595620668584466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-methylidene-4-oxo-4,5-dihydrofuran-3-olate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.16458270900000002

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.814065696020149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.310387664567117

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
44.26200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-methylidene-4-oxofuran-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339699 (4-hydroxy-5-methyl-2-methylene-3(2H)-furanone)
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PDB for NP0339699 (4-hydroxy-5-methyl-2-methylene-3(2H)-furanone)
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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0339699 (4-hydroxy-5-methyl-2-methylene-3(2H)-furanone)
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SMILES for NP0339699 (4-hydroxy-5-methyl-2-methylene-3(2H)-furanone)
CC1=C([O-])C(=O)C(=C)O1
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INCHI for NP0339699 (4-hydroxy-5-methyl-2-methylene-3(2H)-furanone)
InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3/p-1
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Synonyms
ValueSource
HMMFMetaCyc
(2E)-Ethylidene-4-hydroxy-5-methyl-3(2H)-furanoneMetaCyc
Chemical FormulaC6H5O3
Average Mass125.1040 Da
Monoisotopic Mass125.02442 Da
IUPAC Name2-methyl-5-methylidene-4-oxo-4,5-dihydrofuran-3-olate
Traditional Name2-methyl-5-methylidene-4-oxofuran-3-olate
CAS Registry NumberNot Available
SMILES
CC1=C([O-])C(=O)C(=C)O1
InChI Identifier
InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3/p-1
InChI KeyNPMQEIOINVDLMV-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentFuranones  
Alternative Parents
Substituents
  • 3-furanone
    • 

  • Vinylogous ester
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic anion
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP0.26ALOGPS
logP0.16ChemAxon
logS0.04ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.26 m³·mol⁻¹ChemAxon
Polarizability11.6 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 IDFDB030499  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25200829  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available