Heptelidic acid
(5aS,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
Also Known As: Heptelidic acid|Avocettin|Koningic acid|KST-1A8805|(5as,9s,9as)-1-oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3h-spiro[2-benzoxepine-9,2'-oxirane]-4-carboxylic acid|(5aS,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid|Spiro(1H-2-benzoxepin-9,2'-oxirane)-4-carboxylic acid, 3,5a,6,7,8,9a-hexahydro-6-isopropyl-1-oxo-|Spiro(2-benzoxepin-9(3H),2'-oxirane)-4-carboxylic acid, 1,5a,6,7,8,9a-hexahydro-6-(1-methylethyl)-1-oxo-|(2'S,5aS,9aS)-1-Oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3H-spiro[[2]benzoxepine-9,2'-oxirane]-4-carboxylic acid|1-Oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3H-spiro(2-benzoxepine-9,2'-oxirane)-4-carboxylic acid|1-Oxo-6-(propan-2-yl)-1,5a,6,7,8,9a-hexahydro-3H-spiro[2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
| Molecular Formula | C15H20O5 |
|---|---|
| Molecular Weight | 280.13107 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 76.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 280.13107 |
| Monoisotopic Mass | 280.13107 |
| Heavy Atoms | 20 |
| Complexity | 481.0 |
Chemical Identifiers
| CAS Number | 57710-57-3 |
|---|---|
| SMILES | CC(C)C1CC[C@@]2(CO2)[C@@H]3[C@@H]1C=C(COC3=O)C(=O)O |
| InChIKey | JESMSCGUTIEROV-NOFREYILSA-N |
Product Overview
Heptelidic acid (CAS 57710-57-3), with molecular formula C15H20O5 and molecular weight 280.13107 g/mol. IUPAC: (5aS,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid.