[(2R,3R,4R,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID: 94202972
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C19H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJHWJXOVGLKJPQ-OZKKQLQWSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.59 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.62 |
| Compound Name | [(2R,3R,4R,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9471172000000011 |
| Inchi | InChI=1S/C19H26O11/c20-6-10-13(22)14(23)12(8-27-10)29-19-16(25)15(24)17(11(7-21)28-19)30-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11-,12+,13-,14-,15-,16-,17+,19-/m1/s1 |
| Smiles | C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OC(=O)C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients