(3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol
PubChem CID: 42605051
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| Compound Synonyms | (3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol, (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol, CHEBI:203891 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBOXPRAUSNOGIX-ISSQGJDESA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -1.391 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.168 |
| Compound Name | (3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3564289999999994 |
| Inchi | InChI=1S/C11H22O2/c1-6-8(4)11(13)9(5)10(12)7(2)3/h6-7,9-13H,1-5H3/b8-6+/t9-,10-,11+/m1/s1 |
| Smiles | C/C=C(\C)/[C@@H]([C@H](C)[C@@H](C(C)C)O)O |
| Nring | 0.0 |
| 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