[(1R,2S)-1-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-en-2-yl] 3-methylbutanoate
PubChem CID: 14779479
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| Compound Synonyms | CHEMBL4164778 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2S)-1-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-en-2-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WQQMKMAPSKCSDK-MOPGFXCFSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.07 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.754 |
| Compound Name | [(1R,2S)-1-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-en-2-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9651325846153855 |
| Inchi | InChI=1S/C20H24O6/c1-11(2)10-16(22)26-19(12(3)4)18(23)17-14(24-5)8-6-13-7-9-15(21)25-20(13)17/h6-9,11,18-19,23H,3,10H2,1-2,4-5H3/t18-,19+/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients