methyl (4R)-4-[(2R,5S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]cyclohexene-1-carboxylate
PubChem CID: 162882275
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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 | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (4R)-4-[(2R,5S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFNFQWNYANZKCQ-OFQRWUPVSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.29 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.626 |
| Compound Name | methyl (4R)-4-[(2R,5S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7432497999999996 |
| Inchi | InChI=1S/C16H26O5/c1-11(2)14(21-19)9-10-16(3,18)13-7-5-12(6-8-13)15(17)20-4/h5,13-14,18-19H,1,6-10H2,2-4H3/t13-,14-,16+/m0/s1 |
| Smiles | CC(=C)[C@H](CC[C@](C)([C@@H]1CCC(=CC1)C(=O)OC)O)OO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients