(3R,4S,7S)-4-hydroxy-7-[(2R)-2-hydroxybutyl]-3-methyloxepan-2-one
PubChem CID: 10262756
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S,7S)-4-hydroxy-7-[(2R)-2-hydroxybutyl]-3-methyloxepan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C11H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQBNPOCCTRIDCK-IMSYWVGJSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -1.228 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.655 |
| Compound Name | (3R,4S,7S)-4-hydroxy-7-[(2R)-2-hydroxybutyl]-3-methyloxepan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 216.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7326173999999999 |
| Inchi | InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1 |
| Smiles | CC[C@H](C[C@@H]1CC[C@@H]([C@H](C(=O)O1)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients