(3R,6R)-hydroxy-alpha-ionone
PubChem CID: 10889124
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| Compound Synonyms | CHEMBL458125, (3R,6R)-hydroxy-alpha-ionone, SCHEMBL17407686, (3R,6R)-hydroxy-epsilon-ionone, CHEBI:177904 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FDSNVAKZRJLMJN-WTIVYXKASA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.532 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.563 |
| Compound Name | (3R,6R)-hydroxy-alpha-ionone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0515662 |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+/t11-,12-/m0/s1 |
| Smiles | CC1=C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all