[(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
PubChem CID: 163031276
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKQNBLMBMSJUFT-TUAOUCFPSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -1.481 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.497 |
| Compound Name | [(1S,4R,6S)-4-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9032926 |
| Inchi | InChI=1S/C12H18O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5,10-12,14H,1,6H2,2-4H3/t10-,11+,12-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@@H](C[C@H]1O)C(=C)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients