[(2R)-3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-2-methylbut-2-enoate
PubChem CID: 162939748
Connections displayed (default: 10).
Loading graph...
| 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 | [(2R)-3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFYNDCRFXVUINR-OMLDUKLJSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.109 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.258 |
| Compound Name | [(2R)-3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-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 | -3.03455687826087 |
| Inchi | InChI=1S/C17H22O6/c1-5-12(3)16(20)23-10-17(21,9-22-13(4)18)14-7-6-11(2)8-15(14)19/h5-8,19,21H,9-10H2,1-4H3/b12-5-/t17-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC[C@](COC(=O)C)(C1=C(C=C(C=C1)C)O)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 Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients