Secondary metabolite: 6-Methoxy-4-methyl-2,3-(methylenedioxy)phenol
Summary
Molecular formula: C9H10O4
SMILES: COc1cc(C)c2c(c1O)OCO2InChI: InChI=1S/C9H10O4/c1-5-3-6(11-2)7(10)9-8(5)12-4-13-9/h3,10H,4H2,1-2H3InChIKey: WSHIQZASOWKGFT-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzodioxoles
Synonymous chemical names:6-methoxy-4-methyl-2,3-(methylenedioxy)phenol
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 182.18 |
| Log P | RDKit | 1.44 |
| Topological polar surface area (Å2) | RDKit | 47.92 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 9 |
| Number of heavy atoms | RDKit | 13 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 0 |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 6 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.33 |
| Shape complexity | RDKit | 0.33 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| 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 |
