(1R,2R,5S)-(-)-Neomenthyl acetate
PubChem CID: 6432249
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| Compound Synonyms | 146502-80-9, (-)-(1R,2R,5S)-Neomenthyl acetate, [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate, (-)-Neomenthyl acetate, Menthol, acetate, neo-, (1R)-(-)-Neomenthyl acetate, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1.alpha.,2.alpha.,5.beta.)-, (1R,2R,5S)-2-ISOPROPYL-5-METHYLCYCLOHEXYL ACETATE, (1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate, Neomenthol acetate, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1R,2R,5S)-, 2-Isopropyl-5-methylcyclohexyl acetate #, (-)-(1R,2R,5S)-Neomenthylacetate, (1R,2R,5S)-(-)-Neomenthyl acetate, DTXSID50964769, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1alpha,2alpha,5beta)-, acetic acid (1s)-neomenthyl ester, AKOS025294528, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2R,5S)-rel-, (1R)-(-)-Neomenthyl acetate, 99%, Menthol, acetate, trans-1,3,trans-1,4-, rel-(1R,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate, (1R,2R,5S)-5-methyl-2-(1-methylethyl)-cyclohexanol-1-acetate, L-Neomenthyl acetate, 621-416-4 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHXUANMFYXWVNG-MVWJERBFSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.334 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.123 |
| Compound Name | (1R,2R,5S)-(-)-Neomenthyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3914972 |
| Inchi | InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients