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Chemical Molecules
Molecule Details
| Molecule ID | MOL15 | ||
| Compound Name | trans-calamene | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | trans-calamene |
| Synonym Name | (+)-trans-Calamenene, XCK5IBT7TK, Calamenene, trans-(+)-, 40772-39-2 |
| CAS ID | 40772-39-2 |
| IUPAC Name | (1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene |
| Molecular Formula | C15H22 |
| Chemical Safety | Nil |
| External Database ID |
6429022 |
| Inchi | InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1 |
| INCHI Key | PGTJIOWQJWHTJJ-QWHCGFSZSA-N |
| Canonical SMILES | CC1CCC(C2=C1C=CC(=C2)C)C(C)C |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | sesquiterpenoid |
| Sub-Group 3 | - |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
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Chemical & Physical Properties
| Molecular Weight | 202.33 g/mol |
| LogP (Octanol-Water) | 5.166 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 0 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 0 |
| Heavy Atom Count | 15 |
| Melting Point | Nil |
| Boiling Point | Nil |
| Water Solubility | Nil |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecule Stability | Nil |
| Kovats retention Index | Standard polar: 1826, 1808, 1835, 1829, 1837, 1826, 1826, 1802, 1802, 1802, 1812, 1828, 1850, 1826, 1816, 1816, 1830, 1827, 1807, 1840, 1844, 1850, 1816 |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | antimicrobial activity |
| Molecule Target | multiple cellular targets |
| Comment |
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| References |
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