(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
PubChem CID: 656573
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| Compound Synonyms | CHEMBL4061040 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C16H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLLYDTMVSVIJEH-PQZGBVCXSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.231 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.372 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8870816782608701 |
| Inchi | InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12+,13+,14-,15+,16+/m0/s1 |
| Smiles | C[C@@H](CCC1=CC=C(C=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 Teucrium Bidentatum (Plant) Rel Props:Source_db:cmaup_ingredients