(2S,3S,4R,5R,6S)-2-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163193513
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C16H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWFYKSAKCMTDRH-BMMXIUAKSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.461 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.811 |
| Compound Name | (2S,3S,4R,5R,6S)-2-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 360.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9960258000000002 |
| Inchi | InChI=1S/C16H24O9/c1-22-10-4-3-8(5-11(10)23-2)9(18)7-24-16-15(21)14(20)13(19)12(6-17)25-16/h3-5,9,12-21H,6-7H2,1-2H3/t9-,12-,13-,14+,15-,16-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pedicularis Muscicola (Plant) Rel Props:Source_db:cmaup_ingredients