[(E)-2-[(1R,2R,8S,10R,12S)-8-methyl-2,10-bis(2-oxopropyl)-3,11-dioxatricyclo[6.3.1.01,5]dodec-5-en-12-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 162983703
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1R,2R,8S,10R,12S)-8-methyl-2,10-bis(2-oxopropyl)-3,11-dioxatricyclo[6.3.1.01,5]dodec-5-en-12-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHWHQKGWMYXOKD-RSRVBPOASA-N |
| Fcsp3 | 0.625 |
| Logs | -3.798 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.282 |
| Compound Name | [(E)-2-[(1R,2R,8S,10R,12S)-8-methyl-2,10-bis(2-oxopropyl)-3,11-dioxatricyclo[6.3.1.01,5]dodec-5-en-12-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8834868000000013 |
| Inchi | InChI=1S/C24H32O6/c1-15(2)10-22(27)28-9-7-20-23(5)8-6-18-14-29-21(12-17(4)26)24(18,20)30-19(13-23)11-16(3)25/h6-7,9-10,19-21H,8,11-14H2,1-5H3/b9-7+/t19-,20-,21+,23-,24-/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1[C@]2(CC=C3[C@]1([C@H](OC3)CC(=O)C)O[C@H](C2)CC(=O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients