[2-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-4-methoxyphenyl] (2R)-2-methylbutanoate
PubChem CID: 162933855
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [2-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-4-methoxyphenyl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRJCBTSDRZWJLS-WQGACYEGSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.522 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.169 |
| Compound Name | [2-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-4-methoxyphenyl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1614361818181824 |
| Inchi | InChI=1S/C17H26O5/c1-6-11(3)17(19)22-15-9-8-13(20-5)10-14(15)16(12(4)18)21-7-2/h8-12,16,18H,6-7H2,1-5H3/t11-,12+,16+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)OC1=C(C=C(C=C1)OC)[C@H]([C@H](C)O)OCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Thelungiana (Plant) Rel Props:Source_db:cmaup_ingredients