[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2R)-2-methyloctanoate
PubChem CID: 163045766
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2R)-2-methyloctanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRQOREGPSMRWBY-GNKKDNLLSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.789 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.19 |
| Compound Name | [(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2R)-2-methyloctanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9818241999999993 |
| Inchi | InChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3/b9-5+/t13-,14+,15+/m1/s1 |
| Smiles | CCCCCC[C@@H](C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larix Laricina (Plant) Rel Props:Source_db:cmaup_ingredients