Secondary metabolite: (3aR,6S,7R,7aS)-6,7-dihydroxy-6-methyl-3-methylenehexahydrobenzofuran-2(3h)-one
Summary
Molecular formula: C10H14O4
SMILES: O=C1O[C@H]2[C@@H](C1=C)CC[C@]([C@@H]2O)(C)OInChI: InChI=1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h6-8,11,13H,1,3-4H2,2H3/t6-,7+,8-,10+/m1/s1InChIKey: ZVMVPIWZXUSVAO-JIOCBJNQSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzofurans
Synonymous chemical names:(3ar,6s,7r,7as)-6,7-dihydroxy-6-methyl-3-methylenehexahydrobenzofuran-2(3h)-one
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 198.22 |
| Log P | RDKit | -0.01 |
| Topological polar surface area (Å2) | RDKit | 66.76 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 10 |
| Number of heavy atoms | RDKit | 14 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 4 |
| Stereochemical complexity | RDKit | 0.4 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 3 |
| Number of sp3 hybridized carbon atoms | RDKit | 7 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.7 |
| Shape complexity | RDKit | 0.7 |
| Number of rotatable bonds | SwissADME | 0 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 2 |
| Number of saturated carbocycles | RDKit | 1 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 2 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 2 |
