Record Information
Version1.0
Creation date2011-05-20 20:29:14 UTC
Update date2018-01-25 19:45:30 UTC
Primary IDFDB021847
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(7Z)-4-Deoxy-2,3-dihydromycosinol
Description(8Z)-8-Hexa-2,4-diynylidene-4,9-dioxaspiro[4.4]non-6-ene is a member of the class of compounds known as ketals. Ketals 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 (8Z)-8-Hexa-2,4-diynylidene-4,9-dioxaspiro[4.4]non-6-ene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number4575-53-5
Structure
Thumb
Synonyms
SynonymSource
(7Z)-4-Deoxy-2,3-dihydromycosinolmanual
(Z)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-enemanual
(Z)-En-yn-dicycloethermanual
(Z)-Tonghaosumanual
1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiynylidene)-, (2Z)-manual
1,6-Dioxaspiro[4.4]non-3-ene, 2-(2,4-hexadiynylidene)-, (Z)-manual
cis-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-enemanual
cis-Enyne-dicycloethermanual
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP3.3ALOGPS
logP2.73ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.47 m³·mol⁻¹ChemAxon
Polarizability22.54 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H12O2
IUPAC name2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene
InChI IdentifierInChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3
InChI KeyWTRXKCNFPMTAJV-UHFFFAOYSA-N
Isomeric SMILESCC#CC#CC=C1OC2(CCCO2)C=C1
Average Molecular Weight200.2332
Monoisotopic Molecular Weight200.083729628
Classification
DescriptionThis compound belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxolanes
Sub ClassNot Available
Direct ParentOxolanes
Alternative Parents
Substituents
  • Oxolane
  • Dihydrofuran
  • Oxacycle
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionOilDFC
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]21D -104.4 (Et2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHGW53-K:KTD46-N
EAFUS IDNot Available
Dr. Duke IDCIS-EN-YN-DICYCLOETHER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).