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Showing NP-Card for (3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one (NP0286053)

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Record Information
Version2.0
Created at2022-09-09 14:28:36 UTC
Updated at2022-09-09 14:28:36 UTC
NP-MRD IDNP0286053
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one
Description(3E)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen (3E)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0286053 ((3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one)


  Mrv1533004171516462D          

 20 20  0  0  0  0            999 V2000
    1.7155   -2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    0.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    0.1105    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  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  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
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3D MOL for NP0286053 ((3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one)

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3D SDF for NP0286053 ((3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one)

  Mrv1533004171516462D          

 20 20  0  0  0  0            999 V2000
    1.7155   -2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    0.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    0.1105    0.0000 C   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  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  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  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0286053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(=C)OC(=O)\C1=C\CCCCCCCCCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,13,16,18H,2,4-12H2/b15-13+

> <INCHI_KEY>
SRYDAXYXPUVRHQ-FYWRMAATSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.376

> <EXACT_MASS>
276.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.291268820142875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.1605688443333335

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968293103937235

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.379884274877147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6642440151797535

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
80.8013

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0286053 ((3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one)
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PDB for NP0286053 ((3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       3.202  -3.896   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.058  -2.865   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.551  -3.185   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.075  -4.592   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.219  -1.852   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.812  -0.707   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.492   0.799   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.219  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.552  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.886  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.220  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.553  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.887  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.221  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.555  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.888  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.222  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.556  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.889  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.223   0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   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 NP0286053 ((3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one)
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SMILES for NP0286053 ((3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one)
OC1C(=C)OC(=O)\C1=C\CCCCCCCCCC#C
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INCHI for NP0286053 ((3e)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one)
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,13,16,18H,2,4-12H2/b15-13+
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SynonymsNot Available
Chemical FormulaC17H24O3
Average Mass276.3760 Da
Monoisotopic Mass276.17254 Da
IUPAC Name(3E)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one
Traditional Name(3E)-3-(dodec-11-yn-1-ylidene)-4-hydroxy-5-methylideneoxolan-2-one
CAS Registry NumberNot Available
SMILES
OC1C(=C)OC(=O)\C1=C\CCCCCCCCCC#C
InChI Identifier
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,13,16,18H,2,4-12H2/b15-13+
InChI KeySRYDAXYXPUVRHQ-FYWRMAATSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrahydrofurans  
Sub ClassNot Available
Direct ParentTetrahydrofurans  
Alternative Parents
Substituents
  • Enol ester
    • 

  • Tetrahydrofuran
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Acetylide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • 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
logP4.62ALOGPS
logP4.16ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.38ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity80.8 m³·mol⁻¹ChemAxon
Polarizability33.29 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 References
  1. LOTUS database [Link]