1-[(2S,3S)-2-(3-hydroxyprop-1-en-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID: 73354148
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2442459 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1-[(2S,3S)-2-(3-hydroxyprop-1-en-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEMMFWBLFIAHDO-IZGRHMBUSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.244 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.096 |
| Compound Name | 1-[(2S,3S)-2-(3-hydroxyprop-1-en-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4050018285714294 |
| Inchi | InChI=1S/C19H24O9/c1-8(6-20)17-18(11-5-10(9(2)22)3-4-12(11)26-17)28-19-16(25)15(24)14(23)13(7-21)27-19/h3-5,13-21,23-25H,1,6-7H2,2H3/t13-,14-,15+,16-,17+,18+,19+/m1/s1 |
| Smiles | CC(=O)C1=CC2=C(C=C1)O[C@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all