(2S,3R,4R,5E,7S)-3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID: 118260271
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL16940569 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4R,5E,7S)-3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C12H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFIDNRPVSXOGQW-XGYGXWHZSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.626 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.642 |
| Compound Name | (2S,3R,4R,5E,7S)-3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2477793999999998 |
| Inchi | InChI=1S/C12H20O5/c1-2-3-10-12(16)9(14)6-4-8(13)5-7-11(15)17-10/h4,6,8-10,12-14,16H,2-3,5,7H2,1H3/b6-4+/t8-,9-,10+,12-/m1/s1 |
| Smiles | CCC[C@H]1[C@@H]([C@@H](/C=C/[C@H](CCC(=O)O1)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenocallis Arenicola (Plant) Rel Props:Source_db:cmaup_ingredients