(3R,4S,5S)-4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one
PubChem CID: 102316566
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,5S)-4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C24H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBJHEIRFTYGACF-MDNUFGMLSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.879 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.056 |
| Compound Name | (3R,4S,5S)-4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 374.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.404947444444444 |
| Inchi | InChI=1S/C24H38O3/c1-20-23(25)22(24(26)27-20)19-15-10-8-6-4-2-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18,20,22-23,25H,2-10,12,15-16,19H2,1H3/t20-,22+,23+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H](C(=O)O1)CCCCCCCCCCCCCC2=CC=CC=C2)O |
| Nring | 4.0 |
| 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