Secondary metabolite: 7alpha-Acetoxydehydrobotrydienal
Summary
Molecular formula: C17H20O4
SMILES: O=C[C@]1(C)c2c(C=O)c(C)ccc2C([C@H]1OC(=O)C)(C)CInChI: InChI=1S/C17H20O4/c1-10-6-7-13-14(12(10)8-18)17(5,9-19)15(16(13,3)4)21-11(2)20/h6-9,15H,1-5H3/t15-,17-/m1/s1InChIKey: WSSILCRIAMAUNA-NVXWUHKLSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Indanes
Synonymous chemical names:7alpha-acetoxydehydrobotrydienal
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 288.34 |
| Log P | RDKit | 2.49 |
| Topological polar surface area (Å2) | RDKit | 60.44 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 17 |
| Number of heavy atoms | RDKit | 21 |
| 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 | 0.12 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 9 |
| Number of sp3 hybridized carbon atoms | RDKit | 8 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.47 |
| Shape complexity | RDKit | 0.47 |
| Number of rotatable bonds | SwissADME | 4 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 2 |
| 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 | 2 |
