(+)-Neomenthyl acetate
PubChem CID: 75699
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| Compound Synonyms | (1S)-(+)-Neomenthyl acetate, 2552-91-2, Neomenthyl acetate, (+)-Neomenthyl acetate, [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate, d-Neomenthyl acetate, (1S,2S,5R)-2-isopropyl-5-methylcyclohexyl acetate, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1S,2S,5R)-, Neomenthol acetate, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1S,2S,5R)-, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1S-(1alpha,2alpha,5beta))-, mentyl acetate, Menthol, acetate, (1R,3S,4S)-(+)-, D-Neomenthyl acetate, (1S,2S,5R)-2-isopropyl-5-methylcyclohexyl acetate, (+/-)-Neomenthyl Acetate, trans-Neomenthyl Acetate, (1S,2S,5R)-2-Isopropyl-5-methylcyclohexyl Acetate, NSC 7350, EINECS 219-856-3, (1S)-(+)-Neomenthylacetate, SCHEMBL4256862, CHEBI:80758, DTXSID80889370, XHXUANMFYXWVNG-USWWRNFRSA-N, DTXSID701026541, AKOS006343703, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, [1S-(1.alpha.,2.alpha.,5.beta.)]-, AS-58997, D93434, Q27149810, (1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate, 219-856-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | C[C@@H]CC[C@H][C@H]C6)OC=O)C))))CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | (+)-neomenthyl acetate is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes (+)-neomenthyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-neomenthyl acetate can be found in orange mint and peppermint, which makes (+)-neomenthyl acetate a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHXUANMFYXWVNG-USWWRNFRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+)-Neomenthol acetate, (+)-Neomenthyl acetate, (1R,3S,4S)-p-Menthan-3-ol acetate, Menthol, acetate, (1R,3S,4S)-(+)-, Neomenthyl acetic acid, (+)-Neomenthyl acetic acid, (+)-neomenthyl-acetate, neo-menthyl acetate, neomenthyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | (+)-Neomenthyl acetate |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| 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+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 2. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1355748 - 3. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.910710 - 4. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343 - 5. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701043 - 7. Outgoing r'ship
FOUND_INto/from Mentha Diemenica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700587 - 8. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 9. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643811 - 10. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.962190 - 11. Outgoing r'ship
FOUND_INto/from Nepeta Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1023 - 12. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343 - 13. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 14. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643811 - 15. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762 - 16. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343