8-[(2S)-2-Hydroperoxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one
PubChem CID: 13917395
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| Compound Synonyms | CHEMBL3426681, DTXSID201141328, 8-[(2S)-2-Hydroperoxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one, 109741-39-1 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(2S)-2-hydroperoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQGUIRNHNGZCNL-ZDUSSCGKSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.684 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.952 |
| Compound Name | 8-[(2S)-2-Hydroperoxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2922855999999996 |
| Inchi | InChI=1S/C15H16O5/c1-9(2)13(20-17)8-11-12(18-3)6-4-10-5-7-14(16)19-15(10)11/h4-7,13,17H,1,8H2,2-3H3/t13-/m0/s1 |
| Smiles | CC(=C)[C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)OO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients