(1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol
PubChem CID: 163074328
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALYKQEBAOLQDEG-FQUUOJAGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.201 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.803 |
| Compound Name | (1S,5S,6R)-6-[(2S)-but-3-en-2-yl]-5-(2-hydroxy-2-methylpropyl)-3-methylcyclohex-2-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5785001999999997 |
| Inchi | InChI=1S/C15H26O2/c1-6-11(3)14-12(9-15(4,5)17)7-10(2)8-13(14)16/h6,8,11-14,16-17H,1,7,9H2,2-5H3/t11-,12-,13+,14-/m0/s1 |
| Smiles | CC1=C[C@H]([C@H]([C@@H](C1)CC(C)(C)O)[C@@H](C)C=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients