delta5-Tetrahydrocannabinol, (1S,3R,4R)-
PubChem CID: 10313569
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| Compound Synonyms | 162678-94-6, UNII-SSA668ROQJ, SSA668ROQJ, delta5-Tetrahydrocannabinol, (1S,3R,4R)-, 9(S)-Delta7-THC, delta7-Tetrahydrocannabinol, (6aR,9S,10aR)-, (1S,3R,4R)-delta5-tetrahydrocannabinol, 6H-Dibenzo(b,d)pyran-1-ol, 6a,9,10,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, (6ar-(6aalpha,9alpha,10abeta))-, delta-7-Tetrahydrocannabinol, DTXSID801336773, PD163783, (6aR,9S,10aR)-delta7-Tetrahydrocannabinol, C22742, .DELTA.5-TETRAHYDROCANNABINOL, (1S,3R,4R)-, Q27289367, .DELTA.7-TETRAHYDROCANNABINOL, (6AR,9S,10AR)-, (6aR,9S,10aR)-6a,9,10,10a-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol, 6H-DIBENZO(B,D)PYRAN-1-OL, 6A,9,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-3-PENTYL-, (6AR-(6A.ALPHA.,9.ALPHA.,10A.BETA.))- |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C21H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWYMYGIVLCKTBL-DJIMGWMZSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.325 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.504 |
| Compound Name | delta5-Tetrahydrocannabinol, (1S,3R,4R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.637351278260869 |
| Inchi | InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-10,12-14,16-17,22H,5-8,11H2,1-4H3/t14-,16-,17-/m1/s1 |
| Smiles | CCCCCC1=CC(=C2[C@@H]3C[C@@H](C=C[C@H]3C(OC2=C1)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients