[4-[(Z)-2-methylbut-2-enoyl]oxy-3-[(2R,3R)-3-methyloxiran-2-yl]phenyl] (Z)-2-methylbut-2-enoate
PubChem CID: 163195125
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [4-[(Z)-2-methylbut-2-enoyl]oxy-3-[(2R,3R)-3-methyloxiran-2-yl]phenyl] (Z)-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZTDCLJYPCHZFS-GUWHCGNQSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [4-[(Z)-2-methylbut-2-enoyl]oxy-3-[(2R,3R)-3-methyloxiran-2-yl]phenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9486560000000006 |
| Inchi | InChI=1S/C19H22O5/c1-6-11(3)18(20)23-14-8-9-16(24-19(21)12(4)7-2)15(10-14)17-13(5)22-17/h6-10,13,17H,1-5H3/b11-6-,12-7-/t13-,17+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1=CC(=C(C=C1)OC(=O)/C(=C\C)/C)[C@@H]2[C@H](O2)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Quassia Africana (Plant) Rel Props:Source_db:cmaup_ingredients