[2-[(2S)-1-acetyloxy-2,3-dihydroxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate
PubChem CID: 162848615
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [2-[(2S)-1-acetyloxy-2,3-dihydroxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OYLDHSDJNYLZNV-QJXUFPCYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.566 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.063 |
| Compound Name | [2-[(2S)-1-acetyloxy-2,3-dihydroxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3919568782608693 |
| Inchi | InChI=1S/C17H22O6/c1-5-12(3)16(20)23-15-8-11(2)6-7-14(15)17(21,9-18)10-22-13(4)19/h5-8,18,21H,9-10H2,1-4H3/b12-5+/t17-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)[C@](CO)(COC(=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients