(1S,2R,3R,9S,12S)-12-hydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.02,7]dodec-6-en-8-one
PubChem CID: 14164972
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,3R,9S,12S)-12-hydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.02,7]dodec-6-en-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHEZONATBQHEDB-XANOUDBCSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.208 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.085 |
| Compound Name | (1S,2R,3R,9S,12S)-12-hydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.02,7]dodec-6-en-8-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8221955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)12-11(17)13(15(8,9)4)14(2,3)18-12/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H]([C@@H](C2=O)OC3(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients