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Showing NP-Card for (5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one (NP0200338)

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Record Information
Version2.0
Created at2022-09-04 19:09:37 UTC
Updated at2022-09-04 19:09:37 UTC
NP-MRD IDNP0200338
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one
Description27762-69-2 Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. (5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one is found in Solidago canadensis and Solidago elongata. Based on a literature review very few articles have been published on 27762-69-2.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0200338 ((5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one)


  Mrv1652309042221092D          

 12 12  0  0  0  0            999 V2000
   -3.0046    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.9803   -0.1553    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
   -0.3297   -0.8227    0.0000 O   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  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0200338 ((5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.0825    1.1422   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.7870   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    0.4960   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    0.1430    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.1584    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -0.5203    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -0.5242    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657   -0.8721    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.7423    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -0.3108   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -0.0728   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -0.1808   -0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    2.2395   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.8387   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685    0.6324   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.8037    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.1775    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.9159    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  9 18  1  0
  8 17  1  0
M  END
Download

3D SDF for NP0200338 ((5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one)


  Mrv1652309042221092D          

 12 12  0  0  0  0            999 V2000
   -3.0046    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.9803   -0.1553    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
   -0.3297   -0.8227    0.0000 O   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  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#C\C=C1/OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,1H3/b9-6-

> <INCHI_KEY>
YOTOGBLIOFSWLS-TWGQIWQCSA-N

> <FORMULA>
C10H6O2

> <MOLECULAR_WEIGHT>
158.156

> <EXACT_MASS>
158.036779433

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.8303722286225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-5-(hexa-2,4-diyn-1-ylidene)-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
2.0911443946666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.948994377652546

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.810400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0200338 ((5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one)

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PDB for NP0200338 ((5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.609   7.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.275   6.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.941   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.608   5.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0200338 ((5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one)
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SMILES for NP0200338 ((5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one)
CC#CC#C\C=C1/OC(=O)C=C1
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INCHI for NP0200338 ((5z)-5-(hexa-2,4-diyn-1-ylidene)furan-2-one)
InChI=1S/C10H6O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,1H3/b9-6-
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H6O2
Average Mass158.1560 Da
Monoisotopic Mass158.03678 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC#CC#C\C=C1/OC(=O)C=C1
InChI Identifier
InChI=1S/C10H6O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,1H3/b9-6-
InChI KeyYOTOGBLIOFSWLS-TWGQIWQCSA-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
Solidago canadensisLOTUS Database
Solidago elongataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassFuranones  
Direct ParentButenolides  
Alternative Parents
Substituents
  • 2-furanone
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Enol ester
    • 

  • Lactone
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4528851  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5380631  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]