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COCONUT Compound
4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
CNP0114716.3 · C22H24O7 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole |
|---|---|
| IUPAC Name | 4-methoxy-6-[(2~{R},3~{R},4~{R},5~{R})-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole |
| COCONUT ID | CNP0114716.3 |
| InChIKey | ISBKEYQPAWAMRF-IIBDXVJDSA-N |
| InChI | InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3/t11-,12-,19-,20-/m1/s1 |
| SMILES | COC1=CC([C@@H]2O[C@@H](C3=CC(OC)=C4OCOC4=C3)[C@H](C)[C@H]2C)=CC2=C1OCO2 |
Properties
| Molecular Formula | C22H24O7 |
|---|---|
| Molecular Weight | 400.43 |
| Exact Mass | 400.15220 |
| Log P (ALogP) | 4.25 |
| TPSA | 64.61 |
| H-Bond Donors / Acceptors | 0 / 7 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.76 |
| NP-likeness | 0.92 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Lignans |
| NP Class | Furanoid lignans |
| Chemical Superclass | Lignans, neolignans and related compounds |
| Chemical Class | Furanoid lignans |
| Chemical Subclass | Tetrahydrofuran lignans |
Reported in GR-MAPs Plants
| Piper solmsianum | as “Piper solmsianum” in COCONUT |
|---|
References (3)
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.