[2-[(2R)-1-acetyloxy-2,3-dihydroxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate
PubChem CID: 162848616
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [2-[(2R)-1-acetyloxy-2,3-dihydroxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OYLDHSDJNYLZNV-UPKKBRNCSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.76 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.803 |
| Compound Name | [2-[(2R)-1-acetyloxy-2,3-dihydroxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3919568782608693 |
| Inchi | InChI=1S/C17H22O6/c1-5-12(3)16(20)23-15-8-11(2)6-7-14(15)17(21,9-18)10-22-13(4)19/h5-8,18,21H,9-10H2,1-4H3/b12-5+/t17-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)[C@@](CO)(COC(=O)C)O |
| Nring | 1.0 |
| 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