(1R,10R,13R,15S)-9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol
PubChem CID: 122180087
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| Compound Synonyms | CHEMBL3586109, BDBM50092344 |
|---|---|
| Topological Polar Surface Area | 42.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,10R,13R,15S)-9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT1287, NPT232 |
| Xlogp | 5.1 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSQGBNUBIDZRPJ-BWZSVYRMSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.038 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.067 |
| Compound Name | (1R,10R,13R,15S)-9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0166015999999996 |
| 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/t14-,17-,19+,21-/m1/s1 |
| Smiles | CCCCCC1=CC(=C2[C@H]3[C@@H](CC[C@@]4([C@H]3O4)C)C(OC2=C1)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients