Garcinielliptone N
PubChem CID: 11256046
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| Compound Synonyms | GARCINIELLIPTONE N, CHEMBL482802, (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one, 798570-68-0 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C22H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSIDASPVNMMKMN-OTWHNJEPSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.714 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.025 |
| Compound Name | Garcinielliptone N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5628736000000005 |
| Inchi | InChI=1S/C22H36O2/c1-14(2)9-11-17-13-18(12-10-15(3)4)22(7,8)19(21(17)24)20(23)16(5)6/h9-10,16-19H,11-13H2,1-8H3/t17-,18+,19-/m0/s1 |
| Smiles | CC(C)C(=O)[C@H]1C(=O)[C@H](C[C@H](C1(C)C)CC=C(C)C)CC=C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all