[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxybenzoate
PubChem CID: 5318154
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAKPEFAGBAKNJU-BFMVXSJESA-N |
| Fcsp3 | 0.35 |
| Logs | -2.675 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.552 |
| Compound Name | [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0659932000000008 |
| Inchi | InChI=1S/C20H22O10/c21-8-15-16(24)17(25)18(26)20(30-15)29-14-6-1-10(7-13(14)23)9-28-19(27)11-2-4-12(22)5-3-11/h1-7,15-18,20-26H,8-9H2/t15-,16-,17+,18-,20-/m1/s1 |
| Smiles | C1=CC(=CC=C1C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients