(1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
PubChem CID: 11791204
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| Compound Synonyms | AGUISGUERLMHFF-ZJINVJJNSA-N |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGUISGUERLMHFF-ZJINVJJNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.251 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.229 |
| Compound Name | (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.053801 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10?,11-,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@@H]([C@]12CCC(C(=O)C2)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients