(3E,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-octadecylideneoxolan-2-one
PubChem CID: 10069345
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-octadecylideneoxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C24H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYVZSZAMCRNRDJ-RDVMKNLYSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.002 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.061 |
| Compound Name | (3E,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-octadecylideneoxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.613894400000001 |
| Inchi | InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24(2,27-3)28-23(21)26/h20,22,25H,4-19H2,1-3H3/b21-20+/t22-,24-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCC/C=C/1\[C@H]([C@](OC1=O)(C)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Reshni (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonchocarpus Urucu (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Myristica Argentea (Plant) Rel Props:Source_db:cmaup_ingredients