[2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate
PubChem CID: 163188435
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRTYDFQPBORLIK-QJXUFPCYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.913 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.353 |
| Compound Name | [2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.985038581818182 |
| Inchi | InChI=1S/C17H20O5/c1-5-12(3)16(19)22-15-8-11(2)6-7-14(15)17(10-21-17)9-20-13(4)18/h5-8H,9-10H2,1-4H3/b12-5+/t17-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)[C@@]2(CO2)COC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients