Asarumin A
PubChem CID: 5492454
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| Compound Synonyms | Asarumin A, 126518-75-0, Methyl 3-benzoyloxy-2-hydroxy-2-isopropylbutyrate, DTXSID20155203, [(2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl] benzoate, ((2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl) benzoate, DTXCID5077694 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GKQJMUAJFMIWIU-NHYWBVRUSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.565 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.634 |
| Compound Name | Asarumin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.994884 |
| Inchi | InChI=1S/C15H20O5/c1-10(2)15(18,14(17)19-4)11(3)20-13(16)12-8-6-5-7-9-12/h5-11,18H,1-4H3/t11-,15-/m0/s1 |
| Smiles | C[C@@H]([C@@](C(C)C)(C(=O)OC)O)OC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients