methyl 2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
PubChem CID: 11256426
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C15H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYMJCHHSHFRKRI-TVKJYDDYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -0.713 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.366 |
| Compound Name | methyl 2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 344.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1967591999999998 |
| Inchi | InChI=1S/C15H20O9/c1-22-11(18)5-7-4-8(17)2-3-9(7)23-15-14(21)13(20)12(19)10(6-16)24-15/h2-4,10,12-17,19-21H,5-6H2,1H3/t10-,12-,13+,14-,15-/m1/s1 |
| Smiles | COC(=O)CC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients