Metabolite 8-beta-Hydroxy-delta-9-THC
- Name
- 8-beta-Hydroxy-delta-9-THC
- 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
- INKUWBOHCFHXTJ-OFLPRAFFSA-N
- InChI
- InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15?,16?,17-/m1/s1
- IUPAC Name
- (8R)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-1,8-diol
- SMILES
- CCCCCC1=CC(O)=C2C3C=C(C)[C@H](O)CC3C(C)(C)OC2=C1
- Reactions
- Dronabinol 8-beta-Hydroxy-delta-9-THC
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.6503588 predictedDarkChem Lite v0.1.0 [M-H]- 197.7848588 predictedDarkChem Lite v0.1.0 [M-H]- 194.3232 predictedDeepCCS 1.0 (2019) [M+H]+ 196.4024588 predictedDarkChem Lite v0.1.0 [M+H]+ 198.2494588 predictedDarkChem Lite v0.1.0 [M+H]+ 196.70238 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.6836588 predictedDarkChem Lite v0.1.0 [M+Na]+ 195.8165588 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.96222 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060911
- ChemSpider
- 34875
- Predicted Properties
Property Value Source Water Solubility 0.0161 mg/mL ALOGPS logP 5.6 ALOGPS logP 4.71 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.34 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.69 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 98.25 m3·mol-1 Chemaxon Polarizability 39.49 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon