Secondary metabolite: Daldinin B
Summary
Molecular formula: C15H18O4
SMILES: CC[C@H]1OC(=O)c2c1ccc1c2O[C@H](C1)C(O)(C)CInChI: InChI=1S/C15H18O4/c1-4-10-9-6-5-8-7-11(15(2,3)17)19-13(8)12(9)14(16)18-10/h5-6,10-11,17H,4,7H2,1-3H3/t10-,11-/m1/s1InChIKey: JQSYFSJXMAPSHH-GHMZBOCLSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Sub class: Benzofuranones
Synonymous chemical names:daldinin b
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 262.31 |
| Log P | RDKit | 2.38 |
| Topological polar surface area (Å2) | RDKit | 55.76 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 19 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.13 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 7 |
| Number of sp3 hybridized carbon atoms | RDKit | 8 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.53 |
| Shape complexity | RDKit | 0.53 |
| Number of rotatable bonds | SwissADME | 2 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 2 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
