(1R,4S)-1-hydroperoxy-p-menth-2-en-8-ol acetate
PubChem CID: 10889657
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| Compound Synonyms | (1R,4S)-1-hydroperoxy-p-menth-2-en-8-ol acetate, CHEBI:66035, 2-[(1S,4R)-4-hydroperoxy-4-methylcyclohex-2-en-1-yl]propan-2-yl acetate, 2-((1S,4R)-4-hydroperoxy-4-methylcyclohex-2-en-1-yl)propan-2-yl acetate, Q27134539, (1R,4S)-1-Hydroperoxy-p-menth-2-en-8-ol acetic acid, 497233-30-4 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,4R)-4-hydroperoxy-4-methylcyclohex-2-en-1-yl]propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIUQTXYGNHOJBD-PWSUYJOCSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.362 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.428 |
| Compound Name | (1R,4S)-1-hydroperoxy-p-menth-2-en-8-ol acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 228.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9489855999999997 |
| Inchi | InChI=1S/C12H20O4/c1-9(13)15-11(2,3)10-5-7-12(4,16-14)8-6-10/h5,7,10,14H,6,8H2,1-4H3/t10-,12+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)[C@H]1CC[C@@](C=C1)(C)OO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients