Secoswartzianin A
PubChem CID: 10443954
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| Compound Synonyms | Secoswartzianin A, (2R,4S)-2,6,6,9-tetramethyl-10-oxatricyclo(6.4.0.02,4)dodeca-1(12),8-dien-11-one, (2R,4S)-2,6,6,9-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-1(12),8-dien-11-one, CHEMBL526380, 150375-22-7 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | PWSPHWLLNDWGKG-ZUZCIYMTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Compound Name | Secoswartzianin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4S)-2,6,6,9-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-1(12),8-dien-11-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.7196790705882354 |
| Inchi | InChI=1S/C15H20O2/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(16)17-9/h5,10H,6-8H2,1-4H3/t10-,15+/m0/s1 |
| Smiles | CC1=C2CC(C[C@H]3C[C@]3(C2=CC(=O)O1)C)(C)C |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H20O2 |
- 1. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients