(3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
TL;DR: (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate (CAS 1164502-58-2) is a chemical compound with molecular formula C18H21NO4S and molecular weight 347.11914 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
butyl (1S,5R,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
Also Known As: (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
Technical Specifications
| Molecular Formula | C18H21NO4S |
| Molecular Weight | 347.11914 g/mol |
| XLogP | 1.5 |
| Topological Polar Surface Area (TPSA) | 84.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 347.11914 Da |
| Heavy Atoms | 24 |
| Complexity | 565.0 |
| SMILES | CCCCOC(=O)C1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC4=CC=CS4)O2 |
| InChIKey | KMXLKFPGFHFDLC-NYELBAIQSA-N |
Chemical Property Profile of (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
Property Insights of (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate. The TPSA of 84.1 Ų falls within the moderate polarity range, balancing permeability and solubility for (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate. Following Lipinski's Rule of Five, (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
The CAS number of (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate is 1164502-58-2.
What is the molecular formula of (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
The molecular formula of (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate is C18H21NO4S.
What is the molecular weight of (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
The molecular weight of (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate is 347.11914 g/mol.
Where can I buy (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
You can request a quote for (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
Yes, CoreyChem provides custom synthesis services for (3aS,6R,7aR)-butyl 1-oxo-2-(thiophen-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.