[2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
PubChem CID: 163022762
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWLHEYGRDDWKPL-INIZCTEOSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.962 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.387 |
| Compound Name | [2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8193807714285715 |
| Inchi | InChI=1S/C16H20O5/c1-10(2)15(18)21-14-7-11(3)5-6-13(14)16(9-20-16)8-19-12(4)17/h5-7,10H,8-9H2,1-4H3/t16-/m0/s1 |
| Smiles | CC1=CC(=C(C=C1)[C@@]2(CO2)COC(=O)C)OC(=O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buphthalmum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients