2-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
PubChem CID: 22841409
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| Compound Synonyms | SCHEMBL9640947 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | YGSIRXHFAUFUEJ-BGNLRFAXSA-N |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | 2-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.085 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 288.25 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | 0.8058376 |
| Inchi | InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12?/m1/s1 |
| Smiles | CC1=C(C(=O)C=CO1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Xlogp | -1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C12H16O8 |
- 1. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients