[(2R)-2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] (2R)-2-methylbutanoate
PubChem CID: 163086397
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R)-2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QREHUYSRIVVQLJ-WBMJQRKESA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.551 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.948 |
| Compound Name | [(2R)-2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2849568 |
| Inchi | InChI=1S/C16H24O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h7-9,12,17H,6,10H2,1-5H3/t12-,16+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)OC[C@@](C)(C1=C(C=C(C=C1)C)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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