(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101026889
Connections displayed (default: 10).
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C22H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFHSZRTUBXHYFX-SYALNFSTSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.443 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.119 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2907280000000005 |
| Inchi | InChI=1S/C22H26O10/c1-29-13-8-11(30-22-19(28)18(27)17(26)14(9-23)31-22)7-12(24)15(13)20-21(32-20)16(25)10-5-3-2-4-6-10/h2-8,14,16-28H,9H2,1H3/t14-,16+,17-,18+,19-,20+,21+,22-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1[C@H]2[C@@H](O2)[C@H](C3=CC=CC=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients