Identification

PhytoHub ID
PHUB000929
Name
Caryophyllene-5,6-oxide-2,12-glycol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
254.37
Monoisotopic Mass
254.188194697
Chemical Formula
C15H26O3
IUPAC Name
(1R,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0⁴,⁶]dodecan-9-ol
InChI Key
OHDVDXBNIVPOOL-OIPGIEPVSA-N
InChI Identifier
InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3)12(18-14)5-7-15(11,17)9-16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12?,14?,15?/m1/s1
SMILES
[H][C@]12CC(C)(C)[C@]1([H])CCC1(C)OC1CCC2(O)CO
Structure

Calculated Properties

Solubility (ALOGPS)
6.79e-01 g/l
LogS (ALOGPS)
-2.57
LogP (ALOGPS)
1.49
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
52.989999999999995
Refractivity
69.66120000000001
Polarizability
28.71016761055759
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.075601029783077
pKa (strongest acidic)
13.688803396051544
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Caryophyllen-betaTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Caryophyllen-beta Caryophyllene-5,6-oxide-2,12-glycolrabbiturine Publications
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