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Chemical Molecules
Molecule Details
| Molecule ID | MOL38 | ||
| Compound Name | beta-Dihydroagarofuran | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | beta-Dihydroagarofuran |
| Synonym Name | Dihydro-beta-agarofuran |
| CAS ID | 20053-66-1 |
| IUPAC Name | (1S,2R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane |
| Molecular Formula | C15H26O |
| Chemical Safety | |
| External Database ID |
21593552 |
| Inchi | InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15+/m1/s1 |
| INCHI Key | HVAVUZLEYSAYGE-UXOAXIEHSA-N |
| Canonical SMILES | CC1CCCC2(C13CC(CC2)C(O3)(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 | 222.37 g/mol |
| LogP (Octanol-Water) | 4.577 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 0 |
| Topological Surface Area | 9.2 Ų |
| Heavy Atom Count | 16 |
| Melting Point | Nil |
| Boiling Point | Nil |
| Water Solubility | |
| Henry's Law Constant | Nil |
| pKa Dissociation Constant | Nil |
| Vapour Pressure | Nil |
| Molecule Density | Nil |
| Molecule Stability | Nil |
| Kovats retention Index | Nil |
| Physical Description |
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Spectra Information
Biological Activities
| Activity Name | Â anti-inflammatory activity |
| Molecule Target | |
| Comment |
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| References |
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