(1S,6R,9R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
PubChem CID: 11020766
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2373412 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6R,9R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGGISTNQEQBGNY-YUELXQCFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.129 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.557 |
| Compound Name | (1S,6R,9R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-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 | -3.3468025999999993 |
| Inchi | InChI=1S/C15H20O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h12H,1-2,4-9H2,3H3/t12-,14-,15+/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@]13C[C@@H](CC2)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients