(2S,4R)-4-hydroxy-2-(11-phenylundecanoyl)cyclohexane-1,3-dione
PubChem CID: 163031046
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4R)-4-hydroxy-2-(11-phenylundecanoyl)cyclohexane-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C23H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKNFYZLEJAATOF-YADHBBJMSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.609 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.857 |
| Compound Name | (2S,4R)-4-hydroxy-2-(11-phenylundecanoyl)cyclohexane-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.936575444444445 |
| Inchi | InChI=1S/C23H32O4/c24-19(22-20(25)16-17-21(26)23(22)27)15-11-6-4-2-1-3-5-8-12-18-13-9-7-10-14-18/h7,9-10,13-14,21-22,26H,1-6,8,11-12,15-17H2/t21-,22+/m1/s1 |
| Smiles | C1CC(=O)[C@@H](C(=O)[C@@H]1O)C(=O)CCCCCCCCCCC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients