(4aS,6R)-4,4a-dimethyl-6-propan-2-yl-5,6-dihydronaphthalen-2-one
PubChem CID: 162878553
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,6R)-4,4a-dimethyl-6-propan-2-yl-5,6-dihydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKYFDKNMHUSVIH-DOMZBBRYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.417 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.246 |
| Compound Name | (4aS,6R)-4,4a-dimethyl-6-propan-2-yl-5,6-dihydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2509088 |
| Inchi | InChI=1S/C15H20O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-8,10,12H,9H2,1-4H3/t12-,15+/m1/s1 |
| Smiles | CC1=CC(=O)C=C2[C@]1(C[C@@H](C=C2)C(C)C)C |
| Nring | 2.0 |
| 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