[(1R,2S,5R,8S,9R)-9-hydroxy-4,4,8-trimethyl-2-tricyclo[6.3.1.01,5]dodecanyl] benzoate
PubChem CID: 90676283
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| Compound Synonyms | CHEMBL3262197 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,5R,8S,9R)-9-hydroxy-4,4,8-trimethyl-2-tricyclo[6.3.1.01,5]dodecanyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDIDNZWPPAQDGI-XPMXXILHSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.782 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.22 |
| Compound Name | [(1R,2S,5R,8S,9R)-9-hydroxy-4,4,8-trimethyl-2-tricyclo[6.3.1.01,5]dodecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1496698 |
| Inchi | InChI=1S/C22H30O3/c1-20(2)13-18(25-19(24)15-7-5-4-6-8-15)22-12-10-17(23)21(3,14-22)11-9-16(20)22/h4-8,16-18,23H,9-14H2,1-3H3/t16-,17-,18+,21+,22-/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@](C1)(CC[C@H]2O)[C@H](CC3(C)C)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all