(1R,4R)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one
PubChem CID: 15800986
Connections displayed (default: 10).
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| Compound Synonyms | 71305-96-9, DTXSID101318057 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4R)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJQUHMZHLUTNPJ-GHMZBOCLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.519 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.645 |
| Compound Name | (1R,4R)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.171908 |
| Inchi | InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1 |
| Smiles | C[C@@H]1CCC2=C1CC(=C(C)C)C(=O)C[C@H]2C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients