(1S,4R,12R)-1,3,3,12-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one
PubChem CID: 13878359
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4R,12R)-1,3,3,12-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYXXGJKFOHXSML-QEJZJMRPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.35 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.957 |
| Compound Name | (1S,4R,12R)-1,3,3,12-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8050026 |
| Inchi | InChI=1S/C15H20O2/c1-13(2)12-8-7-11(16)10-6-5-9-14(3,17-13)15(10,12)4/h6-8,12H,5,9H2,1-4H3/t12-,14-,15-/m0/s1 |
| Smiles | C[C@]12CCC=C3[C@]1([C@@H](C=CC3=O)C(O2)(C)C)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