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Chemical Molecules
Molecule Details
| Molecule ID | MOL93 | ||
| Compound Name | cis-Piperitol | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | cis-Piperitol |
| Synonym Name | cis-Piperitol, (+)-cis-Piperitol, 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, 16721-38-3, cis-p-Menth-1-en-3-ol |
| CAS ID | 16721-38-3 |
| IUPAC Name | (1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol |
| Molecular Formula | C10H18O |
| Chemical Safety | |
| External Database ID |
85567 |
| Inchi | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1 |
| INCHI Key | HPOHAUWWDDPHRS-UWVGGRQHSA-N |
| Canonical SMILES | CC1=CC(C(CC1)C(C)C)O |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Monoterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
3-methyl-6-(1-methylethyl)-, 2-cyclohexen-1-ol, and (1R,6S)-rel- is an organic substance that can be discovered in Cymbopogon martinii, Angelica gigas, and other organisms for which data are available. |
Chemical & Physical Properties
| Molecular Weight | 154.25Â g/mol |
| LogP (Octanol-Water) | 2.1 |
| Hydrogen Donor Count | 1 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 20.2 Ų |
| Heavy Atom Count | 11 |
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Spectra Information
Biological Activities
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| References |
1. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., ... & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic acids research, 49(W1), W5-W14. 2. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., ... & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109. |