[(2S,3R,4R,5S)-5-[2-(3,5-dihydroxybenzoyl)-3-hydroxy-5-methoxyphenoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID: 5315498
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,4R,5S)-5-[2-(3,5-dihydroxybenzoyl)-3-hydroxy-5-methoxyphenoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIQGBYBENNVZGD-NASSWSRMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.603 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.095 |
| Compound Name | [(2S,3R,4R,5S)-5-[2-(3,5-dihydroxybenzoyl)-3-hydroxy-5-methoxyphenoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.137955200000001 |
| Inchi | InChI=1S/C21H22O11/c1-9(23)30-20-16(8-22)32-21(19(20)28)31-15-7-13(29-2)6-14(26)17(15)18(27)10-3-11(24)5-12(25)4-10/h3-7,16,19-22,24-26,28H,8H2,1-2H3/t16-,19+,20-,21+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=CC(=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)OC)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients