Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate
TL;DR: Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate (CAS 127311-89-1) is a chemical compound with molecular formula C11H12O5S and molecular weight 256.04056 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
Also Known As: 5-endo-(Ethoxycarbonyl)endothall thioanhydride, 4,7-Epoxybenzo(c)thiophene-5-carboxylic acid, octahydro-1,3-dioxo-, ethyl ester, (3a-alpha,4-beta,5-alpha,7-beta,7a-alpha)-, Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate, Ethyl (3aR,4S,5R,7R,7aS)-1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate
Technical Specifications
| Molecular Formula | C11H12O5S |
| Molecular Weight | 256.04056 g/mol |
| XLogP | 0.3 |
| Topological Polar Surface Area (TPSA) | 95.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 256.04056 Da |
| Heavy Atoms | 17 |
| Complexity | 407.0 |
| SMILES | CCOC(=O)[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H]1O2)C(=O)SC3=O |
| InChIKey | XOCQTVSSYNHWTF-PVFLNQBWSA-N |
Chemical Property Profile of Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate
Property Insights of Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate. The TPSA of 95.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate. Following Lipinski's Rule of Five, Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate?
The CAS number of Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate is 127311-89-1.
What is the molecular formula of Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate?
The molecular formula of Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate is C11H12O5S.
What is the molecular weight of Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate?
The molecular weight of Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate is 256.04056 g/mol.
Where can I buy Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate?
You can request a quote for Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate?
Yes, CoreyChem provides custom synthesis services for Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzothiophene-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.