Metabolite 7-OH-delta-9-Tetrahydrocannabinol

Name
7-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-RQFJBDDASA-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
(7S,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-1,7-diol
SMILES
CCCCCC1=CC(O)=C2[C@@H]3C=C(C)C[C@H](O)C3C(C)(C)OC2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0928000000-d130ba41f7ab430a368c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-56a6e774d9ba45345e6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-008i-1193000000-bdcfbacfd5ab4c139000
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0309000000-52490ab39712fe1abc17
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f76-7982000000-0a4b98fbf7bf9c9ecf63
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1091000000-1b485ccd46652da1e8ac
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.95503
predicted
DeepCCS 1.0 (2019)
[M+H]+198.37354
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.5347
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0185 mg/mLALOGPS
logP5.32ALOGPS
logP4.6Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.34Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.69 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity98.3 m3·mol-1Chemaxon
Polarizability39.48 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon