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Chemical Molecules
Molecule Details
| Molecule ID | MOL55 | ||
| Compound Name | Acorenone B | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Acorenone B |
| Synonym Name | (+)-Acorenone B, 1,4-cis-1,7-cis-Acorenone |
| CAS ID | 21653-33-8 |
| IUPAC Name | (1S,4S,5R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one |
| Molecular Formula | C15H24O |
| Chemical Safety | |
| External Database ID |
21674978 |
| Inchi | InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15+/m0/s1 |
| INCHI Key | HBTHUBMUAHAWBC-KCQAQPDRSA-N |
| Canonical SMILES | CC1CCC(C12CC=C(C(=O)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 | 220.35 g/mol |
| LogP (Octanol-Water) | 3.951 |
| Hydrogen Donor Count | 0 |
| Bond Acceptor Count | 1 |
| Rotable Bond Count | 1 |
| Topological Surface Area | 17.1 Ų |
| Heavy Atom Count | 16 |
| 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 | Semi-standard non-polar: 1698 |
| Physical Description |
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Spectra Information
Biological Activities
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