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Showing Compound 5-Acetoxydihydrotheaespirane (FDB019995)

Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2015-07-21 06:41:27 UTC
Primary IDFDB019995
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Acetoxydihydrotheaespirane
Description5-Acetoxydihydrotheaespirane belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on 5-Acetoxydihydrotheaespirane.
CAS Number72541-09-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Albacarcin mHMDB
Chrysomycin bHMDB
FEMA 3651HMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-yl acetic acidGenerator
5-Acetoxydihydrotheaespiranedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.95ALOGPS
logP3.06ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.9 m³·mol⁻¹ChemAxon
Polarizability28.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O3
IUPAC name2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
InChI IdentifierInChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3
InChI KeyLTAWGWRPOGXHBD-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O
Average Molecular Weight254.3651
Monoisotopic Molecular Weight254.188194698
Classification
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.83%; H 10.30%; O 18.87%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-MS5-Acetoxydihydrotheaespirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ldu-9520000000-7d9ff85aba2c8ef98940Spectrum
Predicted GC-MS5-Acetoxydihydrotheaespirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-Acetoxydihydrotheaespirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bta-2490000000-e4eaacc1c9c897ebd9e82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06rt-9870000000-0d34cf7f6ec863ce07682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-e4e98b840d19f74dc4d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w29-2090000000-1d845f77f6867f9a84072016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-3290000000-6cfc67914cfca4889c7b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-9536e690eb43399924742016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052e-0930000000-2f32287e7a2b08b57d0b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7c-9630000000-cc334d3f5079c487bafa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-0451e51e8a7977eb1be72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1090000000-07b8ce625bbe9bcb65982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9030000000-f9c1b7a558b07fdf8d7d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-18691a844104a24ef9c72021-09-22View Spectrum
NMRNot Available
ChemSpider ID84699
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID93838
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40276
CRC / DFC (Dictionary of Food Compounds) IDKHN47-G:MHO42-C
EAFUS ID28
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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