[(2S,3R,4S,5R)-4-(acetyloxymethyl)-2,5-bis(3,4-dihydroxyphenyl)oxolan-3-yl]methyl acetate
PubChem CID: 163094869
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,4S,5R)-4-(acetyloxymethyl)-2,5-bis(3,4-dihydroxyphenyl)oxolan-3-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLHSJKAIBATYFJ-WGKKAQPQSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.512 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.087 |
| Compound Name | [(2S,3R,4S,5R)-4-(acetyloxymethyl)-2,5-bis(3,4-dihydroxyphenyl)oxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4008866129032262 |
| Inchi | InChI=1S/C22H24O9/c1-11(23)29-9-15-16(10-30-12(2)24)22(14-4-6-18(26)20(28)8-14)31-21(15)13-3-5-17(25)19(27)7-13/h3-8,15-16,21-22,25-28H,9-10H2,1-2H3/t15-,16+,21+,22- |
| Smiles | CC(=O)OC[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O)COC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients