Identification

PhytoHub ID
PHUB000928
Name
14-Hydroxycaryophyllene-5,6-oxide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
236.355
Monoisotopic Mass
236.177630013
Chemical Formula
C15H24O2
IUPAC Name
[(1R,10S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0⁴,⁶]dodecan-12-yl]methanol
InChI Key
XLKXIWMHACWINL-ILDWOOSOSA-N
InChI Identifier
InChI=1S/C15H24O2/c1-10-4-5-13-15(3,17-13)7-6-12-11(10)8-14(12,2)9-16/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13?,14?,15?/m1/s1
SMILES
[H][C@]12CC(C)(CO)[C@]1([H])CCC1(C)OC1CCC2=C
Structure

Calculated Properties

Solubility (ALOGPS)
9.23e-02 g/l
LogS (ALOGPS)
-3.41
LogP (ALOGPS)
2.30
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
32.76
Refractivity
67.9876
Polarizability
27.891434217505093
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.4131978016769473
pKa (strongest acidic)
18.16628022543005
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Caryophyllen-betaTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Caryophyllen-beta 14-Hydroxycaryophyllene-5,6-oxiderabbiturine (major)C15H24O2236.177630013 Publications
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