[4-[(2R)-2-methyloxiran-2-yl]-3-(2-methylpropanoyloxy)phenyl]methyl (2R)-2-methylbutanoate
PubChem CID: 163003972
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 | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [4-[(2R)-2-methyloxiran-2-yl]-3-(2-methylpropanoyloxy)phenyl]methyl (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLNNOYIIACIFGJ-YJYMSZOUSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -5.311 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.246 |
| Compound Name | [4-[(2R)-2-methyloxiran-2-yl]-3-(2-methylpropanoyloxy)phenyl]methyl (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6778544000000006 |
| Inchi | InChI=1S/C19H26O5/c1-6-13(4)18(21)22-10-14-7-8-15(19(5)11-23-19)16(9-14)24-17(20)12(2)3/h7-9,12-13H,6,10-11H2,1-5H3/t13-,19+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)OCC1=CC(=C(C=C1)[C@@]2(CO2)C)OC(=O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients