(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
PubChem CID: 163018544
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C21H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWMHGSZPUZTJHR-RAHUZWEBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.246 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.359 |
| Compound Name | (3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.3903 |
| Inchi | InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,17,20,22H,2-9,12-16H2,1H3/b11-10+,19-17+/t20-/m1/s1 |
| Smiles | CCCCCCCC/C=C/CCCCC/C=C/1\[C@@H](C(=C)OC1=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients