Secondary metabolite: beta-Barbatene
Summary
Molecular formula: C15H24
SMILES: C=C1CC[C@@]2(C[C@H]1[C@]1(C)CCC[C@]21C)CInChI: InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12-,13-,14+,15-/m1/s1InChIKey: RTONMYLSQISFQA-APIJFGDWSA-N
Chemical classification
Kingdom: Organic compounds
Super class: HydrocarbonsClass: Unsaturated hydrocarbons
Sub class: Branched unsaturated hydrocarbons
Synonymous chemical names:beta-barbatene
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 204.36 |
| Log P | RDKit | 4.56 |
| Topological polar surface area (Å2) | RDKit | 0 |
| Number of hydrogen bond acceptors | RDKit | 0 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 15 |
| Number of heteroatoms | RDKit | 0 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 4 |
| Stereochemical complexity | RDKit | 0.27 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 2 |
| Number of sp3 hybridized carbon atoms | RDKit | 13 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.87 |
| Shape complexity | RDKit | 0.87 |
| Number of rotatable bonds | SwissADME | 0 |
| Number of aliphatic carbocycles | RDKit | 3 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 3 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 3 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 3 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
