(3R,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one
PubChem CID: 102316567
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBXLOAWJUIAVPA-CEWLAPEOSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -5.643 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.183 |
| Compound Name | (3R,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.695768200000001 |
| Inchi | InChI=1S/C22H34O3/c1-18-21(23)20(22(24)25-18)17-13-8-6-4-2-3-5-7-10-14-19-15-11-9-12-16-19/h9,11-12,15-16,18,20-21,23H,2-8,10,13-14,17H2,1H3/t18-,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H](C(=O)O1)CCCCCCCCCCCC2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalaria Procera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cytisus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Domohinea Perrieri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dracaena Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Helipterum Propinquum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mannia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mesua Beccariana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Parthenium Bipinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Pittosporum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients