[(1S)-1-hydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-en-2-yl] acetate
PubChem CID: 154496130
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-hydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXKWFUOLSXUVHF-INIZCTEOSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.128 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.867 |
| Compound Name | [(1S)-1-hydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-en-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1518541304347827 |
| Inchi | InChI=1S/C17H18O6/c1-9(2)17(22-10(3)18)16(20)12-7-11-5-6-15(19)23-13(11)8-14(12)21-4/h5-8,16,20H,1-4H3/t16-/m0/s1 |
| Smiles | CC(=C([C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients