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Showing NP-Card for 2,3-Dihydro-4-methylfuran (NP0084688)

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Record Information
Version2.0
Created at2022-04-29 05:21:45 UTC
Updated at2022-04-29 05:21:46 UTC
NP-MRD IDNP0084688
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-Dihydro-4-methylfuran
Description2,3-Dihydro-4-methylfuran, also known as 3-methyl-4,5-dihydrofuran, belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. A dihydrofuran that is 2,3-dihydrofuran substituted by a methyl group at position 4. 2,3-Dihydro-4-methylfuran is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,3-Dihydro-4-methylfuran has been detected, but not quantified in, root vegetables. 2,3-Dihydro-4-methylfuran is found in Glycyrrhiza glabra . 2,3-Dihydro-4-methylfuran was first documented in 1990 (PMID: 2315950). This could make 2,3-dihydro-4-methylfuran a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084688 (2,3-Dihydro-4-methylfuran)


  Mrv0541 05061311572D          

  6  6  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
   -0.0997    0.6294    0.0000 C   0  0  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
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0084688 (2,3-Dihydro-4-methylfuran)

     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.8937   -0.1859    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.1655   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.3653   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    1.2661   -0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -0.0449    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -0.8218   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594   -0.1972    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.1897   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    0.5945   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.2704    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -0.3977   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.1360    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -1.7718    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -0.9169   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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3D SDF for NP0084688 (2,3-Dihydro-4-methylfuran)


  Mrv0541 05061311572D          

  6  6  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
   -0.0997    0.6294    0.0000 C   0  0  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
    1.2352    0.6294    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
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=COCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
FWGYRFWKBWPRJD-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.391984957896513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2,3-dihydrofuran

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7856872183333332

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7305735606574695

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
24.9286

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2,3-dihydrofuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084688 (2,3-Dihydro-4-methylfuran)

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PDB for NP0084688 (2,3-Dihydro-4-methylfuran)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    6                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0084688 (2,3-Dihydro-4-methylfuran)
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SMILES for NP0084688 (2,3-Dihydro-4-methylfuran)
CC1=COCC1
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INCHI for NP0084688 (2,3-Dihydro-4-methylfuran)
InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3
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Synonyms
ValueSource
3-Methyl-4,5-dihydrofuranChEBI
2,3-Dihydro-4-methyl-furanHMDB
3-Methyl-4-5-dihydrofuranHMDB
4-Methyl-2,3-dihydrofuranHMDB
2,3-Dihydro-4-methylfuranChEBI
Chemical FormulaC5H8O
Average Mass84.1164 Da
Monoisotopic Mass84.05751 Da
IUPAC Name4-methyl-2,3-dihydrofuran
Traditional Name4-methyl-2,3-dihydrofuran
CAS Registry NumberNot Available
SMILES
CC1=COCC1
InChI Identifier
InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3
InChI KeyFWGYRFWKBWPRJD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycyrrhiza glabraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassNot Available
Direct ParentDihydrofurans  
Alternative Parents
Substituents
  • Dihydrofuran
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP1.28ALOGPS
logP0.79ChemAxon
logS0ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.93 m³·mol⁻¹ChemAxon
Polarizability9.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040584  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020366  
KNApSAcK IDNot Available
Chemspider ID33746  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound36744  
PDB IDNot Available
ChEBI ID51678  
Good Scents IDNot Available
References
General References
  1. Zenk P, Brinkman R, Gammal L, Penka V, Bresnahan J, Wiley R, Traiger G: Toxicity of alkyldihydrofurans to metabolically active organs in the mouse. Toxicology. 1990 Mar 30;61(1):47-57. doi: 10.1016/0300-483x(90)90006-3. [PubMed:2315950  ]