Metabolite 7alpha-OH-delta-9-Tetrahydrocannabinol
- Name
- 7alpha-OH-delta-9-Tetrahydrocannabinol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 330.468
Monoisotopic: 330.219494826 - Chemical Formula
- C21H30O3
- InChI Key
- DJCKLUPKZRLTPE-VPWXQRGCSA-N
- InChI
- InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15-,17+,20-/m0/s1
- IUPAC Name
- (6aS,7R,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-1,7-diol
- SMILES
- [H][C@@]12C=C(C)C[C@@H](O)[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21
- Reactions
- Dronabinol 7alpha-OH-delta-9-Tetrahydrocannabinol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.56255 predictedDeepCCS 1.0 (2019) [M+H]+ 189.95811 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.87064 predictedDeepCCS 1.0 (2019) - External Links
- ZINC
- ZINC000095618764
- Predicted Properties
Property Value Source Water Solubility 0.0185 mg/mL ALOGPS logP 5.32 ALOGPS logP 4.6 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.34 Chemaxon pKa (Strongest Basic) -2.9 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 98.3 m3·mol-1 Chemaxon Polarizability 39.74 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