methyl (4R)-4-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate
PubChem CID: 162862110
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4R)-4-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C16H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKEVDHIOMCLDPJ-QKBSDSBZSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.791 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.891 |
| Compound Name | methyl (4R)-4-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3997498 |
| Inchi | InChI=1S/C16H26O5/c1-15(2,21-19)10-5-11-16(3,18)13-8-6-12(7-9-13)14(17)20-4/h5-6,10,13,18-19H,7-9,11H2,1-4H3/b10-5+/t13-,16+/m0/s1 |
| Smiles | C[C@@](C/C=C/C(C)(C)OO)([C@@H]1CCC(=CC1)C(=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients