Np mrd loader

Showing NP-Card for Dihydro-3-(2-octenyl)-2,5-furandione (NP0336912)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 08:24:03 UTC
Updated at2024-09-11 08:24:03 UTC
NP-MRD IDNP0336912
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydro-3-(2-octenyl)-2,5-furandione
Description Based on a literature review very few articles have been published on Dihydro-3-(2-octenyl)-2,5-furandione.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336912 (Dihydro-3-(2-octenyl)-2,5-furandione)


  Mrv2104 05262310562D          

 15 15  0  0  0  0            999 V2000
    2.5414   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629   -3.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   -3.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3834   -3.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -4.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504   -4.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
Download

3D MOL for NP0336912 (Dihydro-3-(2-octenyl)-2,5-furandione)

Download
3D SDF for NP0336912 (Dihydro-3-(2-octenyl)-2,5-furandione)

  Mrv2104 05262310562D          

 15 15  0  0  0  0            999 V2000
    2.5414   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629   -3.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   -3.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3834   -3.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7303   -4.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504   -4.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\CC1CC(=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3/b7-6+

> <INCHI_KEY>
WSGFXVFLWVXTCJ-VOTSOKGWNA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.273

> <EXACT_MASS>
210.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64243946727718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione

> <JCHEM_LOGP>
3.028734319666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013437478280826

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
58.22970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336912 (Dihydro-3-(2-octenyl)-2,5-furandione)
Download
PDB for NP0336912 (Dihydro-3-(2-octenyl)-2,5-furandione)
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       4.744  -5.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.078  -5.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.411  -5.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.745  -5.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.412  -5.060   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.746  -5.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.080  -5.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.820  -5.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.413  -5.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.851  -6.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.574  -7.362   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.382  -6.187   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.430  -8.392   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.081  -7.682   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                                                       
CONECT    8    7   10                                                       
CONECT    9   10   11                                                       
CONECT   10    8    9   12                                                  
CONECT   11    9   13   15                                                  
CONECT   12   10   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

Download
3D PDB for NP0336912 (Dihydro-3-(2-octenyl)-2,5-furandione)
Download
SMILES for NP0336912 (Dihydro-3-(2-octenyl)-2,5-furandione)
CCCCC\C=C\CC1CC(=O)OC1=O
Download
INCHI for NP0336912 (Dihydro-3-(2-octenyl)-2,5-furandione)
InChI=1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3/b7-6+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC12H18O3
Average Mass210.2730 Da
Monoisotopic Mass210.12559 Da
IUPAC Name3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione
Traditional Name3-[(2E)-oct-2-en-1-yl]oxolane-2,5-dione
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\CC1CC(=O)OC1=O
InChI Identifier
InChI=1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3/b7-6+
InChI KeyWSGFXVFLWVXTCJ-VOTSOKGWNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.03ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.23 m³·mol⁻¹ChemAxon
Polarizability23.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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