4-[(2E,4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one
PubChem CID: 163029109
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2E,4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKPVHABUNKIXAV-ZJTAJZJASA-N |
| Fcsp3 | 0.35 |
| Logs | -3.08 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.812 |
| Compound Name | 4-[(2E,4S,6S)-6-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,7-dienoxy]-5-methylchromen-2-one |
| 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 | 1.0 |
| Esol | -3.267532584615385 |
| Inchi | InChI=1S/C20H24O6/c1-12(2)17(26-23)10-15(21)13(3)8-9-24-18-11-19(22)25-16-7-5-6-14(4)20(16)18/h5-8,11,15,17,21,23H,1,9-10H2,2-4H3/b13-8+/t15-,17-/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\C)/[C@H](C[C@@H](C(=C)C)OO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients