3alpha,6beta-Ditigloyloxytropan-7beta-ol
PubChem CID: 129644121
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3alpha,6beta-Ditigloyloxytropan-7beta-ol, 7159-86-6 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3R,5R,6R,7S)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRQMNJFBOJQRAQ-LPZDQORVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.716 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.836 |
| Compound Name | 3alpha,6beta-Ditigloyloxytropan-7beta-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.016479200000001 |
| Inchi | InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]2[C@H]([C@H]([C@H](C1)N2C)OC(=O)/C(=C/C)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Trilobata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients