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COCONUT Compound
Dehydro-L-(+)-ascorbic acid dimer
CNP0081983.0 · C12H12O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Dehydro-L-(+)-ascorbic acid dimer |
|---|---|
| IUPAC Name | 6,10,12,16-tetrahydroxy-2,4,8,11,14,18-hexaoxapentacyclo[10.6.0.0^{1,15}.0^{3,7}.0^{3,10}]octadecane-9,13-dione |
| COCONUT ID | CNP0081983.0 |
| CAS | 72691-25-9 |
| InChIKey | MUYNUOXIHSNESP-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H12O12/c13-3-1-19-11-5(3)21-7(15)9(11,17)23-10(18)8(16)22-6-4(14)2-20-12(6,10)24-11/h3-6,13-14,17-18H,1-2H2 |
| SMILES | O=C1OC2C(O)COC23OC24OCC(O)C2OC(=O)C4(O)OC13O |
Properties
| Molecular Formula | C12H12O12 |
|---|---|
| Molecular Weight | 348.22 |
| Exact Mass | 348.03288 |
| Log P (ALogP) | -4.56 |
| TPSA | 170.44 |
| H-Bond Donors / Acceptors | 4 / 12 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.31 |
| NP-likeness | 1.22 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Organoheterocyclic compounds |
| Chemical Class | Furofurans |
| Chemical Subclass | Isosorbides |
Reported in GR-MAPs Plants
| Arabidopsis thaliana | as “Arabidopsis thaliana” in COCONUT |
|---|
References (1)
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.