methyl 2-[(2R,4S,5S,6R)-4,5-dihydroxy-6-phenyloxan-2-yl]acetate
PubChem CID: 16079978
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KDINCHVBSLYDMN-UVLXDEKHSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | methyl 2-[(2R,4S,5S,6R)-4,5-dihydroxy-6-phenyloxan-2-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.115 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.29 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 2-[(2R,4S,5S,6R)-4,5-dihydroxy-6-phenyloxan-2-yl]acetate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.7064008105263155 |
| Inchi | InChI=1S/C14H18O5/c1-18-12(16)8-10-7-11(15)13(17)14(19-10)9-5-3-2-4-6-9/h2-6,10-11,13-15,17H,7-8H2,1H3/t10-,11+,13+,14-/m1/s1 |
| Smiles | COC(=O)C[C@H]1C[C@@H]([C@@H]([C@H](O1)C2=CC=CC=C2)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H18O5 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients