[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 5318092
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXDWURVOACIILU-RBYLRQTCSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -5.213 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.694 |
| Compound Name | [(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.237251088888889 |
| Inchi | InChI=1S/C22H18O5/c23-18(13-11-15-7-3-1-4-8-15)25-17-12-14-19(24)26-21(17)22-20(27-22)16-9-5-2-6-10-16/h1-14,17,20-22H/b13-11+/t17-,20+,21?,22-/m0/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2C=CC(=O)OC2[C@@H]3[C@H](O3)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Source_db:cmaup_ingredients