(E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
PubChem CID: 162952149
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKCHNXVWJKIODW-LEMVAQLRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.874 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.592 |
| Compound Name | (E,2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3299886 |
| Inchi | InChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13-,15-/m0/s1 |
| Smiles | C[C@H]([C@@H]1CC[C@](O1)(C)C=C)C(=O)/C=C/C(C)(C)OO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients