CID 14376452
PubChem CID: 14376452
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4469721 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C12H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXJOTIFCEKOXSM-WQPYABEOSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.271 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.269 |
| Compound Name | CID 14376452 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6399917999999998 |
| Inchi | InChI=1S/C12H20O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-10,13H,1-5H3/b7-6+/t8-,9-,10-/m0/s1 |
| Smiles | C/C=C(\C)/[C@H]1[C@@H]([C@@H](C(C(=O)O1)(C)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients