2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol (CHEM030345)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:50:06 UTC
Update Date2016-11-09 01:19:03 UTC
Accession NumberCHEM030345
Identification
Common Name2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol
ClassSmall Molecule
Description2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol is found in fruits. 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol is from quince (Cydonia oblonga).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4,5,7a-tetrahydro-1,4,4,7a-Tetramethyl-1H-indene-1,2-diol, 9ciHMDB
Chemical FormulaC13H20O2
Average Molecular Mass208.297 g/mol
Monoisotopic Mass208.146 g/mol
CAS Registry Number99901-24-3
IUPAC Name(1R,2R,7aR)-1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-indene-1,2-diol
Traditional Name(1R,2R,7aR)-1,4,4,7a-tetramethyl-2,5-dihydroindene-1,2-diol
SMILESC[C@]1(O)[C@H](O)C=C2[C@@]1(C)C=CCC2(C)C
InChI IdentifierInChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3/t10-,12-,13+/m1/s1
InChI KeySKBCVUCDJRKPAH-RTXFEEFZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Secondary alcohol
  • 1,2-diol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility1.29 g/LALOGPS
logP2.52ALOGPS
logP1.47ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.22ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.33 m³·mol⁻¹ChemAxon
Polarizability23.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ec-1900000000-e29a1ed46664b9b4b5b7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000i-6597000000-22bac81928592f9df301Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0390000000-91e5ac39efa42fa6db39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3940000000-bfd3df43a2af31991423Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9300000000-f54e516e856156507ee7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-257b1cecacd941da8a86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0290000000-dd0a20b250e8ac1b6201Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01qc-1900000000-159868352ebb9bbb6ecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-43a9bdbf7663e467c30dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3790000000-c20d7ef12e8fce538c49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-7390000000-5c4f03bb4b2b766a3df1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0690000000-87f4585a838ff9638023Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6910000000-95b4e7c4a8e26376634dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-092l-9300000000-4c8c25cd01b8b1f1b7efSpectrum
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 IDHMDB0036686
FooDB IDFDB015616
Phenol Explorer IDNot Available
KNApSAcK IDC00021959
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777167
ChEBI IDNot Available
PubChem Compound ID131752035
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.