(3R,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
PubChem CID: 102316568
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C21H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRHQPRAQLMOAKC-MRNPFCMQSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.332 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.98 |
| Compound Name | (3R,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.563498399999999 |
| Inchi | InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,18-20,22H,3-9,12-17H2,1-2H3/b11-10-/t18-,19+,20+/m0/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCC[C@@H]1[C@@H]([C@@H](OC1=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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