Identification

PhytoHub ID
PHUB000929
Name
Caryophyllene-5,6-oxide-2,12-glycol
Systematic Name
Not Available
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[8.2.0.0^{4,6}]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][[email protected]]12CC(C)(C)[[email protected]]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
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Caryophyllen-betaTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Sesquiterpenoids
Alternative Parent Names
["1,2-diols", "Cyclic alcohols and derivatives", "Dialkyl ethers", "Epoxides", "Hydrocarbon derivatives", "Oxacyclic compounds", "Primary alcohols", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "Alcohol", "Aliphatic heteropolycyclic compound", "Caryophyllane sesquiterpenoid", "Cyclic alcohol", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxirane", "Primary alcohol", "Sesquiterpenoid", "Tertiary alcohol"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Caryophyllen-beta Caryophyllene-5,6-oxide-2,12-glycolrabbiturineNot AvailableC15H26O3254.188194697 Publications
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