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COCONUT Compound
(3R)-Linalyl diphosphate
CNP0085044.2 · C10H20O7P2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (3R)-Linalyl diphosphate |
|---|---|
| IUPAC Name | [(1~{R})-1,5-dimethyl-1-vinyl-hex-4-enyl] phosphono hydrogen phosphate |
| COCONUT ID | CNP0085044.2 |
| InChIKey | UOJPTUWXHXNLDB-JTQLQIEISA-N |
| InChI | InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1 |
| SMILES | C=C[C@@](C)(CCC=C(C)C)O[P@@](=O)(O)OP(=O)(O)O |
Properties
| Molecular Formula | C10H20O7P2 |
|---|---|
| Molecular Weight | 314.21 |
| Exact Mass | 314.06843 |
| Log P (ALogP) | 2.90 |
| TPSA | 113.29 |
| H-Bond Donors / Acceptors | 3 / 4 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.47 |
| NP-likeness | 2.12 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Acyclic monoterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organic oxoanionic compounds |
| Chemical Subclass | Organic pyrophosphates |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” in COCONUT |
|---|
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.