(1S,5R,8R,9S,12R,13S)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
PubChem CID: 21632760
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,5R,8R,9S,12R,13S)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDQMBNMUQASHKN-IEFGFUDGSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.211 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.974 |
| Compound Name | (1S,5R,8R,9S,12R,13S)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1749956 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10+,11+,12+,13+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@@]([C@H]3OC(=O)C2=C)(C)O |
| 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