Secondary metabolite: Pleurospiroketal B
Summary
Molecular formula: C15H22O5
SMILES: O[C@@H]1[C@H]2O[C@@]3(C(=C)[C@H]2CC[C@]1(C)O)OC(CC3=O)(C)CInChI: InChI=1S/C15H22O5/c1-8-9-5-6-14(4,18)12(17)11(9)19-15(8)10(16)7-13(2,3)20-15/h9,11-12,17-18H,1,5-7H2,2-4H3/t9-,11+,12-,14+,15+/m1/s1InChIKey: CGGUBAHKCIBSDD-OGGHUHLFSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Synonymous chemical names:pleurospiroketal b
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 282.34 |
| Log P | RDKit | 0.93 |
| Topological polar surface area (Å2) | RDKit | 75.99 |
| Number of hydrogen bond acceptors | RDKit | 5 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 20 |
| Number of heteroatoms | RDKit | 5 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.33 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 3 |
| Number of sp3 hybridized carbon atoms | RDKit | 12 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.8 |
| Shape complexity | RDKit | 0.8 |
| Number of rotatable bonds | SwissADME | 0 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 2 |
| 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 | 1 |
| Number of saturated heterocycles | RDKit | 2 |
| Number of saturated rings | RDKit | 3 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
