[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
PubChem CID: 10387847
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| Compound Synonyms | CHEMBL514889 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MORVXKHVGBWREP-UFHDJZAFSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.798 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.179 |
| Compound Name | [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7503908000000012 |
| Inchi | InChI=1S/C20H28O10/c1-6-7-8-15(26-11(2)21)18(28-13(4)23)20(29-14(5)24)19-16(27-12(3)22)9-10-17(25)30-19/h9-10,15-16,18-20H,6-8H2,1-5H3/t15-,16-,18+,19+,20-/m0/s1 |
| Smiles | CCCC[C@@H]([C@H]([C@@H]([C@H]1[C@H](C=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Pectinata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humata Pectinata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hyptis Brevipes (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Hyptis Capitata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Hyptis Fasciculata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hyptis Pectinata (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hyptis Sauveolens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hyptis Urticoides (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hyptis Verticillata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Pedicularis Pectinata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Veronica Pectinata (Plant) Rel Props:Reference: