Odoratol
PubChem CID: 42607724
Connections displayed (default: 10).
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| Compound Synonyms | Odoratol, LMPK12120574 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPOABILDHKLUET-MRXNPFEDSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -2.738 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.512 |
| Compound Name | Odoratol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.662457563636364 |
| Inchi | InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3/t16-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C[C@H](C(=O)C2=C(C=C(C=C2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Baileya Pauciradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Klasea Sogdiana (Plant) Rel Props:Source_db:cmaup_ingredients