[2-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate
PubChem CID: 162979018
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [2-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQXZARCGOSILEP-GZOXUHRPSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.404 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.684 |
| Compound Name | [2-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5228752105263155 |
| Inchi | InChI=1S/C15H18O4/c1-4-11(3)14(17)19-13-7-10(2)5-6-12(13)15(8-16)9-18-15/h4-7,16H,8-9H2,1-3H3/b11-4+/t15-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)[C@@]2(CO2)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients