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Showing Compound Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan] (FDB016954)

Record Information
Version1.0
Creation date2010-04-08 22:12:45 UTC
Update date2015-07-20 23:34:19 UTC
Primary IDFDB016954
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan]
DescriptionHexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan] 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). Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan] is a meaty tasting compound. Based on a literature review very few articles have been published on Hexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan].
CAS Number38325-25-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O2S2
IUPAC name2',3a-dimethyl-tetrahydrospiro[[1,3]dithiolo[4,5-b]furan-2,3'-oxolane]
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
Isomeric SMILESCC1OCCC11SC2CCOC2(C)S1
Average Molecular Weight232.363
Monoisotopic Molecular Weight232.059171136
Classification
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
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.69%; H 6.94%; O 13.77%; S 27.60%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gb9-4950000000-24c75a1a478e3bb543cdSpectrum
Predicted GC-MSHexahydro-2',3alpha-dimethylspiro[1,3-dithiolo[4,5-b]furan-2,3'(2'H)-furan], non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-9520000000-f20d385507da45a44fc12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2940000000-d70e0b612622d9e89b4d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-5570274e78a958ad689d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1490000000-97e1902f5fb8e8c83f292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-7900000000-489273e89c8a851ab99d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bti-9200000000-194b520a557ebaad7b942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-6b9b34f3eb47fc4dd9342021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0690000000-63469d1556d50a188aa12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-7940000000-d7304c149ca21e72016e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-81f5c7c17e5ce456eac42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-2950000000-3446d44b25b07dcdd7242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avr-9740000000-11f221b89b48c6b4d6132021-09-24View Spectrum
NMRNot Available
ChemSpider ID55830
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61979
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37809
CRC / DFC (Dictionary of Food Compounds) IDKVO89-T:KVO89-T
EAFUS ID3505
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035731
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
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference