(1S,4S,6R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
PubChem CID: 10966260
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4S,6R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C13H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJGKTHCXUFNMIQ-VZTUNGRISA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -1.703 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.323 |
| Compound Name | (1S,4S,6R)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9300584 |
| Inchi | InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3/b6-5+/t9-,10+,11+,13-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@H](C)O)O)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knema Globularia (Plant) Rel Props:Source_db:cmaup_ingredients