DTXSID001317775
CNP0244722.1 · C20H24O5 · View on COCONUT ↗
Identifiers
| Name | DTXSID001317775 |
|---|
| IUPAC Name | (6~{a}~{R},10~{a}~{R})-4-hydroxy-3-isopropyl-7,7-dimethyl-6-oxo-6~{a},8,9,10-tetrahydrobenzo[c]chromene-1,10~{a}-dicarbaldehyde |
|---|
| COCONUT ID | CNP0244722.1 |
|---|
| CAS | 153660-18-5 |
|---|
| InChIKey | VBEKTSBYXBBXEO-XLIONFOSSA-N |
|---|
| InChI | InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3/t17-,20+/m1/s1 |
|---|
| SMILES | CC(C)C1=CC(C=O)=C2C(=C1O)OC(=O)[C@@H]1C(C)(C)CCC[C@]21C=O |
|---|
Properties
| Molecular Formula | C20H24O5 |
|---|
| Molecular Weight | 344.41 |
|---|
| Exact Mass | 344.16237 |
|---|
| Log P (ALogP) | 3.51 |
|---|
| TPSA | 80.67 |
|---|
| H-Bond Donors / Acceptors | 1 / 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.52 |
|---|
| NP-likeness | 2.11 |
|---|
Classification
| NP Pathway | Terpenoids |
|---|
| NP Superclass | Diterpenoids |
|---|
| NP Class | Secoabietane diterpenoids |
|---|
| Chemical Superclass | Phenylpropanoids and polyketides |
|---|
| Chemical Class | 3,4-dihydrocoumarins |
|---|
| Chemical Subclass | 3,4-dihydrocoumarins |
|---|
Reported in GR-MAPs Plants
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.
