[(E)-2-[(1S,2S,7R)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(methoxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 11026956
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-2-[(1S,2S,7R)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(methoxymethyl)-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 | C26H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLCCFFRXIUCVFQ-KAQDVGGXSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -4.603 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.985 |
| Compound Name | [(E)-2-[(1S,2S,7R)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(methoxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8123146000000023 |
| Inchi | InChI=1S/C26H38O7/c1-18(2)15-23(28)32-14-10-22-21(16-19(3)27)24(29)20(17-31-7)9-13-26(22,6)12-8-11-25(4,5)33-30/h8-11,14-15,21-22,30H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t21-,22+,26+/m1/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)COC)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