1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one
PubChem CID: 162918249
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYIWLJIKHQNNCM-FRFSUOBISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.844 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.114 |
| Compound Name | 1-[(1aR,2R,3aS,4R,6aR,6bS)-2-hydroxy-1a,4-dimethyl-3,3a,4,5,6,6b-hexahydro-2H-indeno[4,5-b]oxiren-6a-yl]-2-methylpropan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5073947999999997 |
| Inchi | InChI=1S/C15H24O3/c1-8(2)12(17)15-6-5-9(3)10(15)7-11(16)14(4)13(15)18-14/h8-11,13,16H,5-7H2,1-4H3/t9-,10+,11-,13-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@H]1C[C@H]([C@@]3([C@H]2O3)C)O)C(=O)C(C)C |
| 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