SPIRO(2,4-DITHIA-1-METHYL-8-OXABICYCLO(3.3.0)OCTANE-3,3'-(1'-OXA-2'-METHYL)CYCLOPENTANE) (CHEM007551)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:27:14 UTC
Update Date2016-11-09 01:09:57 UTC
Accession NumberCHEM007551
Identification
Common NameSPIRO(2,4-DITHIA-1-METHYL-8-OXABICYCLO(3.3.0)OCTANE-3,3'-(1'-OXA-2'-METHYL)CYCLOPENTANE)
ClassSmall Molecule
DescriptionHexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan] is a major component (65%) of the meaty flavour ingredient *FEMA 3270*.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hexahydro-2',3a-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan]Generator
Hexahydro-2',3α-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan]Generator
Chemical FormulaC10H16O2S2
Average Molecular Mass232.363 g/mol
Monoisotopic Mass232.059 g/mol
CAS Registry Number38325-25-6
IUPAC Name2',3a-dimethyl-tetrahydrospiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]
Traditional Name2',3a-dimethyl-dihydro-5H-spiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]
SMILESCC1OCCC11SC2CCOC2(C)S1
InChI IdentifierInChI=1S/C10H16O2S2/c1-7-10(4-6-11-7)13-8-3-5-12-9(8,2)14-10/h7-8H,3-6H2,1-2H3
InChI KeyLGPJANFPSFABDB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as monothioketals. Monothioketals are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassMonothioacetals
Direct ParentMonothioketals
Alternative Parents
Substituents
  • Dithioketal
  • Monothioketal
  • Thioacetal
  • Dithiolane
  • Tetrahydrofuran
  • 1,3-dithiolane
  • Thioether
  • Ether
  • Dialkyl ether
  • Dialkylthioether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.09ALOGPS
logP2.27ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.68 m³·mol⁻¹ChemAxon
Polarizability24.28 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gb9-4950000000-24c75a1a478e3bb543cdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-9520000000-f20d385507da45a44fc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2940000000-d70e0b612622d9e89b4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-5570274e78a958ad689dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1490000000-97e1902f5fb8e8c83f29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-7900000000-489273e89c8a851ab99dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bti-9200000000-194b520a557ebaad7b94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-6b9b34f3eb47fc4dd934Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0690000000-63469d1556d50a188aa1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-7940000000-d7304c149ca21e72016eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-81f5c7c17e5ce456eac4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-2950000000-3446d44b25b07dcdd724Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avr-9740000000-11f221b89b48c6b4d613Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037809
FooDB IDFDB016954
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55830
ChEBI IDNot Available
PubChem Compound ID61979
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.