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Chemical Molecules
Molecule Details
| Molecule ID | MOL67 | ||
| Compound Name | trans-Chrysanthenyl acetate | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | trans-Chrysanthenyl acetate |
| Synonym Name | NS00093940 |
| CAS ID | |
| IUPAC Name | [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate |
| Molecular Formula | C12H18O2 |
| Chemical Safety | |
| External Database ID |
10899521 |
| Inchi | InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1 |
| INCHI Key | UASZOTVHPVEMQR-HBNTYKKESA-N |
| Canonical SMILES | CC1=CCC2C(C1C2(C)C)OC(=O)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Monoterpenes |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
There is information available about Zieria cytisoides, Centipeda cunninghamii, and other species that naturally produce trans-chrysanthenyl acetate. |
Chemical & Physical Properties
| Molecular Weight | 194.27 g/mol |
| LogP (Octanol-Water) | 3.298 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 2 |
| Rotable Bond Count | 2 |
| Topological Surface Area | 26.3 Ų |
| Heavy Atom Count | 14 |
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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. |