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Showing NP-Card for 1-(furan-2-yl)pentan-3-one (NP0289064)

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Record Information
Version2.0
Created at2022-09-09 19:04:31 UTC
Updated at2022-09-09 19:04:31 UTC
NP-MRD IDNP0289064
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(furan-2-yl)pentan-3-one
Description1-(2-Furanyl)-3-pentanone belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 1-(furan-2-yl)pentan-3-one is found in Polygala senega. Based on a literature review very few articles have been published on 1-(2-furanyl)-3-pentanone.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0289064 (1-(furan-2-yl)pentan-3-one)


  Mrv1652309092221042D          

 11 11  0  0  0  0            999 V2000
    0.6725   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -3.2287    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  7 11  1  0  0  0  0
M  END
Download

3D MOL for NP0289064 (1-(furan-2-yl)pentan-3-one)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0069    0.9203   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -0.5694    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -1.1705    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -2.3669    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.3144   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -1.1594    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.3304   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.0321   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    1.3709   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.1700   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.8051   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    1.3053    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    1.3909    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    1.2291   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -1.0094   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.8078    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.1735   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.4754    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -1.8133    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -1.8235   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.7403   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    2.3447   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    0.0176   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for NP0289064 (1-(furan-2-yl)pentan-3-one)


  Mrv1652309092221042D          

 11 11  0  0  0  0            999 V2000
    0.6725   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -3.2287    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)CCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-2-8(10)5-6-9-4-3-7-11-9/h3-4,7H,2,5-6H2,1H3

> <INCHI_KEY>
AMBBSXGLKUJWPV-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.193

> <EXACT_MASS>
152.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.9979536298031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)pentan-3-one

> <JCHEM_LOGP>
1.9900633239999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.97512491765815

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8900211944703305

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
42.68950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0289064 (1-(furan-2-yl)pentan-3-one)

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PDB for NP0289064 (1-(furan-2-yl)pentan-3-one)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.255  -3.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.589  -4.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.923  -3.725   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.923  -2.185   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.256  -4.495   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.924  -4.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.331  -3.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.361  -5.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.591  -6.347   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.085  -6.027   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0289064 (1-(furan-2-yl)pentan-3-one)
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SMILES for NP0289064 (1-(furan-2-yl)pentan-3-one)
CCC(=O)CCC1=CC=CO1
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INCHI for NP0289064 (1-(furan-2-yl)pentan-3-one)
InChI=1S/C9H12O2/c1-2-8(10)5-6-9-4-3-7-11-9/h3-4,7H,2,5-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H12O2
Average Mass152.1930 Da
Monoisotopic Mass152.08373 Da
IUPAC Name1-(furan-2-yl)pentan-3-one
Traditional Name1-(furan-2-yl)pentan-3-one
CAS Registry NumberNot Available
SMILES
CCC(=O)CCC1=CC=CO1
InChI Identifier
InChI=1S/C9H12O2/c1-2-8(10)5-6-9-4-3-7-11-9/h3-4,7H,2,5-6H2,1H3
InChI KeyAMBBSXGLKUJWPV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Polygala senegaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP1.99ChemAxon
pKa (Strongest Acidic)18.98ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.69 m³·mol⁻¹ChemAxon
Polarizability17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID27029290  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14561591  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]