2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one
PubChem CID: 9903683
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C11H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYWXNGXVSZRXNA-JDHOSICESA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.929 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.046 |
| Compound Name | 2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 276.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.36190580000000017 |
| Inchi | InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5?,6-,8-,9+,10-,11-/m1/s1 |
| Smiles | C1=CC(=O)OC1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ranunculus Sceleratus (Plant) Rel Props:Source_db:cmaup_ingredients