[2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-4-hydroxy-5-methylphenyl] (Z)-2-methylbut-2-enoate
PubChem CID: 163079991
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-4-hydroxy-5-methylphenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKGUKMACTMZKOX-VTGFLYEISA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.283 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.878 |
| Compound Name | [2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-4-hydroxy-5-methylphenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8486576782608695 |
| Inchi | InChI=1S/C17H20O6/c1-5-10(2)16(20)23-15-6-11(3)14(19)7-13(15)17(9-22-17)8-21-12(4)18/h5-7,19H,8-9H2,1-4H3/b10-5-/t17-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1=C(C=C(C(=C1)C)O)[C@@]2(CO2)COC(=O)C |
| 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