5-[3-(1-ethoxyethoxy)-3-methyl-4-penten-1-ynyl]-2,4,6,6-tetramethyl-5,6,7,7a-tetrahydro-1,3-benzodioxol-5-ol (CHEM043202)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:41:47 UTC
Update Date2016-11-09 01:22:53 UTC
Accession NumberCHEM043202
Identification
Common Name5-[3-(1-ethoxyethoxy)-3-methyl-4-penten-1-ynyl]-2,4,6,6-tetramethyl-5,6,7,7a-tetrahydro-1,3-benzodioxol-5-ol
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC21H32O5
Average Molecular Mass364.482 g/mol
Monoisotopic Mass364.225 g/mol
CAS Registry Number162691-59-0
IUPAC Name5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-yn-1-yl]-2,4,6,6-tetramethyl-5,6,7,7a-tetrahydro-2H-1,3-benzodioxol-5-ol
Traditional Name5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-yn-1-yl]-2,4,6,6-tetramethyl-7,7a-dihydro-2H-1,3-benzodioxol-5-ol
SMILESCCOC(C)OC(C)(C=C)C#CC1(O)C(C)=C2OC(C)OC2CC1(C)C
InChI IdentifierInChI=1S/C21H32O5/c1-9-20(8,26-15(4)23-10-2)11-12-21(22)14(3)18-17(13-19(21,6)7)24-16(5)25-18/h9,15-17,22H,1,10,13H2,2-8H3
InChI KeyRZEIWRMMULENKX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Cyclofarsesane sesquiterpenoid
  • Sesquiterpenoid
  • Ynone
  • Tertiary alcohol
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility0.015 g/LALOGPS
logP3.03ALOGPS
logP3.16ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.17ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.15 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity102.39 m³·mol⁻¹ChemAxon
Polarizability41.1 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2169000000-e4cec89f5952975d97b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-6491000000-1c7a78494594301b3b55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9220000000-cb8aed3ca5a34d62e61cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2129000000-5db9172f571fee579269Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01pc-5269000000-9315c1053bf95c7fc2ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9162000000-9760b88a15a338966f05Spectrum
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 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 ID11132254
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available