(3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
TL;DR: (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate (CAS 1164559-91-4) is a chemical compound with molecular formula C21H25NO4 and molecular weight 355.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
Also Known As: (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
| Molecular Formula | C21H25NO4 |
|---|---|
| Molecular Weight | 355.18 g/mol |
| LogP | 2.3544 |
| Topological Polar Surface Area | 55.84 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 355.17834 |
| Heavy Atoms | 26 |
| Complexity | 715.9811 |
Chemical Identifiers
| CAS Number | 1164559-91-4 |
|---|---|
| SMILES | CCCCOC(=O)C1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCC4=CC=CC=C4)O2 |
Product Overview
(3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate (CAS 1164559-91-4), with molecular formula C21H25NO4 and molecular weight 355.18 g/mol. IUPAC: butyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
Chemical Property Profile of (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
Property Insights of (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
The XLogP value of 2.3544 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate. With a topological polar surface area (TPSA) of 55.84 Ų, (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
The CAS number of (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate is 1164559-91-4.
What is the molecular formula of (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
The molecular formula of (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate is C21H25NO4.
What is the molecular weight of (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
The molecular weight of (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate is 355.18 g/mol.
Where can I buy (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-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-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-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.