4-[10-Hydroxyneryloxy]-5-methylcoumarin acetate
PubChem CID: 14310725
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| Compound Synonyms | 4-[10-Hydroxyneryloxy]-5-methylcoumarin acetate, 4-(10-Hydroxyneryloxy)-5-methylcoumarin acetate, ((2E)-6-methyl-2-(2-(5-methyl-2-oxochromen-4-yl)oxyethylidene)hept-5-enyl) acetate, [(2E)-6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]hept-5-enyl] acetate, (2E)-6-Methyl-2-(2-((5-methyl-2-oxo-2H-chromen-4-yl)oxy)ethylidene)hept-5-en-1-yl acetic acid, (2E)-6-Methyl-2-{2-[(5-methyl-2-oxo-2H-chromen-4-yl)oxy]ethylidene}hept-5-en-1-yl acetic acid, 115531-95-8 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| 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]hept-5-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCKUODDYBYSEKX-WOJGMQOQSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.746 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.816 |
| Compound Name | 4-[10-Hydroxyneryloxy]-5-methylcoumarin acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.116333074074075 |
| Inchi | InChI=1S/C22H26O5/c1-15(2)7-5-9-18(14-26-17(4)23)11-12-25-20-13-21(24)27-19-10-6-8-16(3)22(19)20/h6-8,10-11,13H,5,9,12,14H2,1-4H3/b18-11+ |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\CCC=C(C)C)/COC(=O)C |
| 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