[(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 10718318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C25H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWBJGUXNIZBHTO-TVMFGEKRSA-N |
| Fcsp3 | 0.56 |
| Logs | -3.72 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.401 |
| Compound Name | [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8039472000000014 |
| Inchi | InChI=1S/C25H36O7/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)32-30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)OO)CO)CC(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients