2-[(1R,2R,4R)-4-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]cyclohexyl]propan-2-ol
PubChem CID: 163019508
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1R,2R,4R)-4-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]cyclohexyl]propan-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITCKYIKWIXYNIJ-MIARRUSLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2-[(1R,2R,4R)-4-methyl-2-[(1Z)-2-methylbuta-1,3-dienyl]cyclohexyl]propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9124063999999996 |
| Inchi | InChI=1S/C15H26O/c1-6-11(2)9-13-10-12(3)7-8-14(13)15(4,5)16/h6,9,12-14,16H,1,7-8,10H2,2-5H3/b11-9-/t12-,13+,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@H](C1)/C=C(/C)\C=C)C(C)(C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baliospermum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythroxylum Novogranatense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swertia Patens (Plant) Rel Props:Source_db:cmaup_ingredients