(1S,5S,7R,11S)-3,3,7,11-tetramethyl-12-oxatetracyclo[6.4.0.01,11.05,7]dodec-8-en-10-one
PubChem CID: 10082676
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| Compound Synonyms | CHEMBL476924 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S,7R,11S)-3,3,7,11-tetramethyl-12-oxatetracyclo[6.4.0.01,11.05,7]dodec-8-en-10-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPKJWXWMWZURIW-MOZUYYIMSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1S,5S,7R,11S)-3,3,7,11-tetramethyl-12-oxatetracyclo[6.4.0.01,11.05,7]dodec-8-en-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8302026 |
| Inchi | InChI=1S/C15H20O2/c1-12(2)6-9-7-13(9,3)10-5-11(16)14(4)15(10,8-12)17-14/h5,9H,6-8H2,1-4H3/t9-,13+,14+,15-/m0/s1 |
| Smiles | C[C@@]12C[C@@H]1CC(C[C@]34C2=CC(=O)[C@]3(O4)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients