2-[(1S,2R,4S,7R,8R)-1,7-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-ol
PubChem CID: 57404491
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1S,2R,4S,7R,8R)-1,7-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEAFXVXDYNEEDN-PRSHDEELSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.077 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.88 |
| Compound Name | 2-[(1S,2R,4S,7R,8R)-1,7-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-ol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8899002 |
| Inchi | InChI=1S/C15H26O2/c1-13(2,16)10-5-7-14(3)11(9-10)15(4)8-6-12(14)17-15/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H](C[C@H]1[C@@]3(CC[C@H]2O3)C)C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients