[(1S,2R,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]heptanyl]methanol
PubChem CID: 21631096
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]heptanyl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVQNYSGSGPTXSI-AATLWQCWSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.691 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.998 |
| Compound Name | [(1S,2R,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]heptanyl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1432624 |
| Inchi | InChI=1S/C10H18O2/c1-10(6-12)8-3-2-7(5-11)9(10)4-8/h7-9,11-12H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1 |
| Smiles | C[C@]1([C@H]2CC[C@H]([C@@H]1C2)CO)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients