(5S)-5-[(9Z,12Z)-hexadeca-9,12,15-trienoyl]-5-hydroxy-4-methoxyfuran-2-one
PubChem CID: 163047066
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-[(9Z,12Z)-hexadeca-9,12,15-trienoyl]-5-hydroxy-4-methoxyfuran-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSXROUAAHWNUBX-AMKDCIQSSA-N |
| Fcsp3 | 0.5238095238095238 |
| Rotatable Bond Count | 14.0 |
| Compound Name | (5S)-5-[(9Z,12Z)-hexadeca-9,12,15-trienoyl]-5-hydroxy-4-methoxyfuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.023489199999999 |
| Inchi | InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-/t21-/m1/s1 |
| Smiles | COC1=CC(=O)O[C@@]1(C(=O)CCCCCCC/C=C\C/C=C\CC=C)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients