Metabolite 9-alpha,10-alpha-epoxyhexahydrocannabinol
- Name
- 9-alpha,10-alpha-epoxyhexahydrocannabinol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 330.4611
Monoisotopic: 330.219494826 - Chemical Formula
- C21H30O3
- InChI Key
- VSQGBNUBIDZRPJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3
- IUPAC Name
- 9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.0^{2,7}.0^{13,15}]pentadeca-2,4,6-trien-3-ol
- SMILES
- CCCCCC1=CC(O)=C2C3C4OC4(C)CCC3C(C)(C)OC2=C1
- Reactions
- Dronabinol 9-alpha,10-alpha-epoxyhexahydrocannabinol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.9688588 predictedDarkChem Lite v0.1.0 [M-H]- 188.4777 predictedDeepCCS 1.0 (2019) [M+H]+ 199.8805588 predictedDarkChem Lite v0.1.0 [M+H]+ 190.83572 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.1631588 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.92886 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060912
- ChemSpider
- 111852
- Predicted Properties
Property Value Source Water Solubility 0.00189 mg/mL ALOGPS logP 5.6 ALOGPS logP 5.12 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 9.9 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.99 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 95.42 m3·mol-1 Chemaxon Polarizability 39.6 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon