Swartzianin B
PubChem CID: 10082127
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| Compound Synonyms | Swartzianin B, (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa(e)azulen-6-one, (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one, CHEMBL506300, 176678-77-6 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | NJTKXUKZKQTHNI-DZHLUBAWSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | Swartzianin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.5058079999999996 |
| Inchi | InChI=1S/C15H22O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h5,9-11H,6-8H2,1-4H3/t9-,10+,11+,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(C[C@H]3C[C@]3(C2=CC1=O)C)(C)C |
| Xlogp | 3.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O |
- 1. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients