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Showing NP-Card for 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene (NP0335777)

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Record Information
Version2.0
Created at2024-09-11 03:11:19 UTC
Updated at2024-09-11 03:11:19 UTC
NP-MRD IDNP0335777
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene
Description(7Z,11E)-2-(5-Methylsulfinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]Non-3-ene belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on (7Z,11E)-2-(5-Methylsulfinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]Non-3-ene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335777 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)


  Mrv2104 05262305432D          

 17 18  0  0  0  0            999 V2000
    4.9726    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    1.8272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  3  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
Download

3D MOL for NP0335777 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

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3D SDF for NP0335777 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)

  Mrv2104 05262305432D          

 17 18  0  0  0  0            999 V2000
    4.9726    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    1.8272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  3  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+

> <INCHI_KEY>
HGPOBYCDHSNTNP-QFQHGIJPNA-N

> <FORMULA>
C13H14O3S

> <MOLECULAR_WEIGHT>
250.31

> <EXACT_MASS>
250.066365485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.512648936206183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene

> <JCHEM_LOGP>
0.6094844959999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204784214108153

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
72.99870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335777 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)
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PDB for NP0335777 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)
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       9.282   4.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.799   0.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.392  -0.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.206   0.974   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.985  -0.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.740   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.275   2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.367   2.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.740   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.714   2.784   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.275  -0.476   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       9.121   3.411   0.000  0.00  0.00           S+0
CONECT    1   17                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2   11                                                       
CONECT    5    8   10                                                       
CONECT    6    3   12                                                       
CONECT    7    9   12                                                       
CONECT    8    5   13                                                       
CONECT    9    7   13                                                       
CONECT   10    5   15                                                       
CONECT   11    4   17                                                       
CONECT   12    6    7   16                                                  
CONECT   13    8    9   15   16                                             
CONECT   14   17                                                            
CONECT   15   10   13                                                       
CONECT   16   12   13                                                       
CONECT   17    1   11   14                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0335777 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)
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SMILES for NP0335777 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)
CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1
Download
INCHI for NP0335777 (2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene)
InChI=1/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+
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View in JSmol
Synonyms
ValueSource
(7Z,11E)-2-(5-Methylsulphinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]non-3-eneGenerator
Chemical FormulaC13H14O3S
Average Mass250.3100 Da
Monoisotopic Mass250.06637 Da
IUPAC Name(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene
Traditional Name(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene
CAS Registry NumberNot Available
SMILES
CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1
InChI Identifier
InChI=1/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+
InChI KeyHGPOBYCDHSNTNP-QFQHGIJPNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentKetals  
Alternative Parents
Substituents
  • Ketal
    • 

  • Tetrahydrofuran
    • 

  • Dihydrofuran
    • 

  • Sulfoxide
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Sulfinyl compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP0.61ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73 m³·mol⁻¹ChemAxon
Polarizability26.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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