[(2R,3S,4S,5R,6R)-6-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID: 102227208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C22H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBTGIZRDDFBNLB-UEDCKECHSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.242 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.809 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0012280000000007 |
| Inchi | InChI=1S/C22H26O10/c23-14-8-6-12(7-9-14)17(25)15(24)10-31-22-20(28)19(27)18(26)16(32-22)11-30-21(29)13-4-2-1-3-5-13/h1-9,15-20,22-28H,10-11H2/t15?,16-,17?,18-,19+,20-,22-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C(C3=CC=C(C=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients