4-[6,10-Dioxo-neryloxy]-5-methyl coumarin
PubChem CID: 163184484
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| Compound Synonyms | 4-[6,10-Dioxo-neryloxy]-5-methyl coumarin, 4-(6,10-Dioxo-neryloxy)-5-methyl coumarin, (2E)-6-methyl-2-(2-(5-methyl-2-oxochromen-4-yl)oxyethylidene)-5-oxohept-6-enal, (2E)-6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal, 115531-88-9 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXOGBQKENCHXCF-OQLLNIDSSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.783 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.726 |
| Compound Name | 4-[6,10-Dioxo-neryloxy]-5-methyl coumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7389250000000005 |
| Inchi | InChI=1S/C20H20O5/c1-13(2)16(22)8-7-15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-6,9,11-12H,1,7-8,10H2,2-3H3/b15-9+ |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\CCC(=O)C(=C)C)/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients