(1aR,3aS,4R,7S,7aR,7bS)-7-[(2R)-1-hydroxypropan-2-yl]-1a,4-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-7a-ol
PubChem CID: 21575632
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1aR,3aS,4R,7S,7aR,7bS)-7-[(2R)-1-hydroxypropan-2-yl]-1a,4-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-7a-ol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYSPKAIJKBSRBB-JPVAKHQASA-N |
| Fcsp3 | 1.0 |
| Logs | -3.956 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.409 |
| Compound Name | (1aR,3aS,4R,7S,7aR,7bS)-7-[(2R)-1-hydroxypropan-2-yl]-1a,4-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-7a-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5135939999999994 |
| Inchi | InChI=1S/C15H26O3/c1-9-4-5-11(10(2)8-16)15(17)12(9)6-7-14(3)13(15)18-14/h9-13,16-17H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@]2([C@H]1CC[C@@]3([C@H]2O3)C)O)[C@@H](C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients