(1S,4R,5S)-1-methyl-4-propan-2-ylspiro[4.5]dec-9-en-8-one
PubChem CID: 12480733
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4R,5S)-1-methyl-4-propan-2-ylspiro[4.5]dec-9-en-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C14H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSSBTLQJLSPXEW-YUTCNCBUSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.195 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.341 |
| Compound Name | (1S,4R,5S)-1-methyl-4-propan-2-ylspiro[4.5]dec-9-en-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5291398000000003 |
| Inchi | InChI=1S/C14H22O/c1-10(2)13-5-4-11(3)14(13)8-6-12(15)7-9-14/h6,8,10-11,13H,4-5,7,9H2,1-3H3/t11-,13+,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@]12CCC(=O)C=C2)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients