methyl (4R)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]cyclohexene-1-carboxylate
PubChem CID: 101608760
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4R)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNYYSFOYZDIGLV-ZENOOKHLSA-N |
| Fcsp3 | 0.8125 |
| Logs | -2.098 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.427 |
| Compound Name | methyl (4R)-4-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 282.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.687556 |
| Inchi | InChI=1S/C16H26O4/c1-15(2,18)13-9-10-16(3,20-13)12-7-5-11(6-8-12)14(17)19-4/h5,12-13,18H,6-10H2,1-4H3/t12-,13+,16-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@@H]2CCC(=CC2)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients