(4R,5S)-5-[(2S)-2-(hydroxymethyl)-3-oxoheptyl]-4-methyloxolan-2-one
PubChem CID: 163044511
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,5S)-5-[(2S)-2-(hydroxymethyl)-3-oxoheptyl]-4-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C13H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXURERHZFWQVPE-SCVCMEIPSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.998 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.459 |
| Compound Name | (4R,5S)-5-[(2S)-2-(hydroxymethyl)-3-oxoheptyl]-4-methyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7749529999999998 |
| Inchi | InChI=1S/C13H22O4/c1-3-4-5-11(15)10(8-14)7-12-9(2)6-13(16)17-12/h9-10,12,14H,3-8H2,1-2H3/t9-,10+,12+/m1/s1 |
| Smiles | CCCCC(=O)[C@@H](C[C@H]1[C@@H](CC(=O)O1)C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients