4,15-Isoatriplicolide methylacrylate
PubChem CID: 73348838
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4,15-Isoatriplicolide methylacrylate, 133559-38-3, CHEMBL2380786, (3aS,4R,6R,11aR)-6-Methyl-3,10-dimethylene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydro-6,9-epoxycyclodeca[b]furan-4-yl methacrylate, Isoatriplicolide methylacrylate, DTXSID60904636, BDBM50433420, HY-N10959, AKOS040735989, DA-49657, [(4R,8S,9R,11R)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4R,8S,9R,11R)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FDLLEBFMOIHMNM-GTACMHHNSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.923 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.106 |
| Compound Name | 4,15-Isoatriplicolide methylacrylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2764506000000004 |
| Inchi | InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h7,13-14,16H,1,3-4,6,8H2,2,5H3/t13-,14-,16+,19-/m1/s1 |
| Smiles | CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)C(=C)C[C@@H]3[C@@H]1C(=C)C(=O)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Tuberosus (Plant) Rel Props:Source_db:cmaup_ingredients