(1S,5R,6R)-5-[(2R)-2-hydroxybutan-2-yl]-2-methyl-6-(2-methylprop-1-enyl)cyclohex-2-en-1-ol
PubChem CID: 11843778
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,6R)-5-[(2R)-2-hydroxybutan-2-yl]-2-methyl-6-(2-methylprop-1-enyl)cyclohex-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJDZRSPYLGEJSX-KBUPBQIOSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.28 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.52 |
| Compound Name | (1S,5R,6R)-5-[(2R)-2-hydroxybutan-2-yl]-2-methyl-6-(2-methylprop-1-enyl)cyclohex-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 | -2.7957002 |
| Inchi | InChI=1S/C15H26O2/c1-6-15(5,17)13-8-7-11(4)14(16)12(13)9-10(2)3/h7,9,12-14,16-17H,6,8H2,1-5H3/t12-,13-,14-,15-/m1/s1 |
| Smiles | CC[C@](C)([C@@H]1CC=C([C@H]([C@@H]1C=C(C)C)O)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