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Showing NP-Card for (3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one (NP0282828)

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Record Information
Version2.0
Created at2022-09-09 09:49:13 UTC
Updated at2022-09-09 09:49:13 UTC
NP-MRD IDNP0282828
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one
DescriptionNSC644647 belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. (3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one is found in Persea major. Based on a literature review very few articles have been published on NSC644647.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0282828 ((3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one)


  Mrv1652309092211492D          

 20 20  0  0  0  0            999 V2000
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
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3D MOL for NP0282828 ((3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one)

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3D SDF for NP0282828 ((3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one)

  Mrv1652309092211492D          

 20 20  0  0  0  0            999 V2000
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0282828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1COC(=O)\C(C1)=C/CCCCCCCCCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(18)14-20-17(15)19/h1,12,16,18H,3-11,13-14H2/b15-12-

> <INCHI_KEY>
VMCRWNWQQGNKQV-QINSGFPZSA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.392

> <EXACT_MASS>
278.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50651606305455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one

> <JCHEM_LOGP>
4.229024227333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.356524336703611

> <JCHEM_PKA_STRONGEST_BASIC>
-3.08025625512584

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
80.79359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0282828 ((3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one)
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PDB for NP0282828 ((3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-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       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      25.340 -11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.005 -14.630   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    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0282828 ((3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one)
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SMILES for NP0282828 ((3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one)
OC1COC(=O)\C(C1)=C/CCCCCCCCCC#C
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INCHI for NP0282828 ((3z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one)
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(18)14-20-17(15)19/h1,12,16,18H,3-11,13-14H2/b15-12-
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H26O3
Average Mass278.3920 Da
Monoisotopic Mass278.18819 Da
IUPAC Name(3Z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one
Traditional Name(3Z)-3-(dodec-11-yn-1-ylidene)-5-hydroxyoxan-2-one
CAS Registry NumberNot Available
SMILES
OC1COC(=O)\C(C1)=C/CCCCCCCCCC#C
InChI Identifier
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(18)14-20-17(15)19/h1,12,16,18H,3-11,13-14H2/b15-12-
InChI KeyVMCRWNWQQGNKQV-QINSGFPZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Persea majorLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassLactones  
Sub ClassDelta valerolactones  
Direct ParentDelta valerolactones  
Alternative Parents
Substituents
  • Delta valerolactone
    • 

  • Delta_valerolactone
    • 

  • Oxane
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetylide
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP4.23ChemAxon
pKa (Strongest Acidic)14.36ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity80.79 m³·mol⁻¹ChemAxon
Polarizability33.51 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 ID4799646  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6076813  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]