Showing metabocard for 3,8-Dioxa-2,9-disiladecane (LMDB01092)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-09 17:40:17 UTC
Update Date2016-08-09 21:34:14 UTC
LmdbLMDB01092
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,8-Dioxa-2,9-disiladecane
Description3,8-dioxa-2,9-disiladecane belongs to the class of organic compounds known as silyl ethers. These are organic compounds containing a silicon atom covalently bonded to an alkoxy group. They have the general formula R1R2R3Si-O-R4 (R4 = aryl, alkyl). 3,8-dioxa-2,9-disiladecane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC6H18O2Si2
Average Molecular Weight178.378
Monoisotopic Molecular Weight178.08453289
IUPAC Name3,8-dioxa-2,9-disiladecane
Traditional Name3,8-dioxa-2,9-disiladecane
CAS Registry NumberNot Available
SMILES
C[SiH2]OCCCCO[SiH2]C
InChI Identifier
InChI=1S/C6H18O2Si2/c1-9-7-5-3-4-6-8-10-2/h3-6,9-10H2,1-2H3
InChI KeyVLUDBXXJIWNNBI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as silyl ethers. These are organic compounds containing a silicon atom covalently bonded to an alkoxy group. They have the general formula R1R2R3Si-O-R4 (R4 = aryl, alkyl).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentSilyl ethers
Alternative Parents
Substituents
  • Silyl ether
  • Organoheterosilane
  • Organic metalloid salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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
logP1.56ALOGPS
logP-0.45ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity36.4 m³·mol⁻¹ChemAxon
Polarizability19.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-1900000000-7927fd787866e7b07854Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-b967228b5fbea0400474Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-e35785ac35eff0b3ec5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-3b82a763158213003b6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r6-9600000000-494b5cf4d4d795b32156Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-792f3bb1e3ee1a1901afSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Feces
  • Plasma
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
FecesDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available