Metabolite 3alpha-hydroxy-1,8-cineole

Name
3alpha-hydroxy-1,8-cineole
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 170.252
Monoisotopic: 170.13067982
Chemical Formula
C10H18O2
InChI Key
WHIKIYRWRMRQNK-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3
IUPAC Name
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol
SMILES
CC12CCC(C(O)C1)C(C)(C)O2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-682e7cd9937f9e41c728
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-2c1418564cdff6eabf7e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-bf2ffe9210ebe367edf8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-be9432c9b85b41ce852a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-43cc14cda86b97898e6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-defc76b77ec5b14837ff
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.38577
predicted
DeepCCS 1.0 (2019)
[M+H]+141.8394
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.40332
predicted
DeepCCS 1.0 (2019)
ChemSpider
388940
Predicted Properties
PropertyValueSource
Water Solubility5.41 mg/mLALOGPS
logP1.37ALOGPS
logP0.93Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.77Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity47.39 m3·mol-1Chemaxon
Polarizability19.41 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon