(1S,2R,4S,5R)-5-(hydroxymethyl)-6,6-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID: 102039329
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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 | 188.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4S,5R)-5-(hydroxymethyl)-6,6-dimethylbicyclo[2.2.1]heptan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQVNARNOWAOMFF-JQCXWYLXSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.877 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.407 |
| Compound Name | (1S,2R,4S,5R)-5-(hydroxymethyl)-6,6-dimethylbicyclo[2.2.1]heptan-2-ol |
| 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 | -1.5540623999999996 |
| Inchi | InChI=1S/C10H18O2/c1-10(2)7-3-6(4-9(7)12)8(10)5-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Smiles | CC1([C@@H]2C[C@H]([C@H]1CO)C[C@H]2O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients