[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID: 44584472
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| Compound Synonyms | CHEMBL458700 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORQWRPPDEKYPHP-LZNONINNSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.054 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.153 |
| Compound Name | [(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7686320000000002 |
| Inchi | InChI=1S/C16H24O8/c1-4-5-6-11(22-9(2)17)14(20)15(21)16-12(23-10(3)18)7-8-13(19)24-16/h7-8,11-12,14-16,20-21H,4-6H2,1-3H3/t11-,12-,14+,15-,16+/m0/s1 |
| Smiles | CCCC[C@@H]([C@H]([C@@H]([C@H]1[C@H](C=CC(=O)O1)OC(=O)C)O)O)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Pectinata (Plant) Rel Props:Source_db:npass_chem_all