![(+)-(3R,4S,5R)-4-(Hexanoyloxy)-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one (Secosyrin 1)](/api/spectrum/Kh1Ea1ue8El/structure.png?h=300&w=458 "(+)-(3R,4S,5R)-4-(Hexanoyloxy)-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one (Secosyrin 1)")
| SpectraBase Compound ID | 1mGcjSKLkS9 |
|---|---|
| InChI | InChI=1S/C13H20O6/c1-2-3-4-5-10(15)19-12-9(14)7-18-13(12)6-11(16)17-8-13/h9,12,14H,2-8H2,1H3/t9-,12+,13-/m1/s1 |
| InChIKey | BSPDBROUVLBHSZ-JIMOISOXSA-N |
| Mol Weight | 272.3 g/mol |
| Molecular Formula | C13H20O6 |
| Exact Mass | 272.125988 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Kh1Ea1ue8El |
|---|---|
| Name | (+)-(3R,4S,5R)-4-(Hexanoyloxy)-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one (Secosyrin 1) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C13H20O6 |
| InChI | InChI=1S/C13H20O6/c1-2-3-4-5-10(15)19-12-9(14)7-18-13(12)6-11(16)17-8-13/h9,12,14H,2-8H2,1H3/t9-,12+,13-/m1/s1 |
| InChIKey | BSPDBROUVLBHSZ-JIMOISOXSA-N |
| Molecular Weight | 272.297 g/mol |
| SMILES | O[C@]1([C@@]([C@]2(CC(=O)OC2)OC1)(OC(=O)CCCCC)[H])[H] |
| SPLASH | splash10-006t-9200000000-e3edfd3476b07e16e327 |
| Source of Spectrum | J-62-8102-3 |
| Synonyms | (3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]non-4-yl hexanoate Hexanoic acid[(5R,6S,7R)-7-hydroxy-2-keto-3,9-dioxaspiro[4.4]nonan-6-yl]ester Hexanoic acid[(5R,6S,7R)-7-hydroxy-2-oxo-3,9-dioxaspiro[4.4]nonan-6-yl]ester [(5R,6S,7R)-7-hydroxy-2-oxo-3,9-dioxaspiro[4.4]nonan-6-yl]hexanoate [(5R,6S,7R)-7-oxidanyl-2-oxidanylidene-3,9-dioxaspiro[4.4]nonan-6-yl]hexanoate Hexanoic acid [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] ester [(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate [(3R,4S,5R)-3-oxidanyl-8-oxidanylidene-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate |
| Wiley ID | 1275886 |