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Showing NP-Card for (±)-5-Hexyldihydro-5-methyl-2(3H)-furanone (NP0336798)

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Record Information
Version2.0
Created at2024-09-11 07:52:02 UTC
Updated at2024-09-11 07:52:02 UTC
NP-MRD IDNP0336798
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-5-Hexyldihydro-5-methyl-2(3H)-furanone
Description(±)-5-Hexyldihydro-5-methyl-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on (±)-5-Hexyldihydro-5-methyl-2(3H)-furanone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336798 ((±)-5-Hexyldihydro-5-methyl-2(3H)-furanone)


  Mrv2104 05262310242D          

 13 13  0  0  0  0            999 V2000
    1.0043   -0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0336798 ((±)-5-Hexyldihydro-5-methyl-2(3H)-furanone)

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3D SDF for NP0336798 ((±)-5-Hexyldihydro-5-methyl-2(3H)-furanone)

  Mrv2104 05262310242D          

 13 13  0  0  0  0            999 V2000
    1.0043   -0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1(C)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3

> <INCHI_KEY>
ALWUKGXLBSQSMA-UHFFFAOYNA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.236182084968355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hexyl-5-methyloxolan-2-one

> <JCHEM_LOGP>
3.1475000536666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.050847039072197

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.2931

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
γ-methyldecalactone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336798 ((±)-5-Hexyldihydro-5-methyl-2(3H)-furanone)
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PDB for NP0336798 ((±)-5-Hexyldihydro-5-methyl-2(3H)-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       1.875  -0.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.477  -1.579   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.769  -2.420   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.964  -1.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.409  -0.014   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.454  -1.847   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.037  -2.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.705  -0.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.834  -0.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.605   1.086   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.144   1.086   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.915   2.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.454   2.420   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7    8                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    1    4                                                       
CONECT    6    4                                                            
CONECT    7    2                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0336798 ((±)-5-Hexyldihydro-5-methyl-2(3H)-furanone)
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SMILES for NP0336798 ((±)-5-Hexyldihydro-5-methyl-2(3H)-furanone)
CCCCCCC1(C)CCC(=O)O1
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INCHI for NP0336798 ((±)-5-Hexyldihydro-5-methyl-2(3H)-furanone)
InChI=1/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3
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SynonymsNot Available
Chemical FormulaC11H20O2
Average Mass184.2790 Da
Monoisotopic Mass184.14633 Da
IUPAC Name5-hexyl-5-methyloxolan-2-one
Traditional Nameγ-methyldecalactone
CAS Registry NumberNot Available
SMILES
CCCCCCC1(C)CCC(=O)O1
InChI Identifier
InChI=1/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3
InChI KeyALWUKGXLBSQSMA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassGamma butyrolactones  
Direct ParentGamma butyrolactones  
Alternative Parents
Substituents
  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • 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
logP3.15ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.29 m³·mol⁻¹ChemAxon
Polarizability22.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available