Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate
TL;DR: Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate (CAS 227599-97-5) is a chemical compound with molecular formula C13H20O7S and molecular weight 320.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (3aR,7R,7aR)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Also Known As: Oseltamivir Impurity 84, Oseltamivir Impurity 76, Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate, Ethyl 3,4-o-isopropylidene-5-o-(methansulfonyl)shikimate, (3aR,7R,7aR)-ethyl 2,2-dimethyl-7-((methylsulfonyl)oxy)-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylate
| Molecular Formula | C13H20O7S |
|---|---|
| Molecular Weight | 320.09 g/mol |
| LogP | 0.7445 |
| Topological Polar Surface Area | 88.13 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 320.093 |
| Heavy Atoms | 21 |
| Complexity | 548.86707 |
Chemical Identifiers
| CAS Number | 227599-97-5 |
|---|---|
| SMILES | CCOC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OS(=O)(=O)C)OC(O2)(C)C |
Product Overview
Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate (CAS 227599-97-5), with molecular formula C13H20O7S and molecular weight 320.09 g/mol. IUPAC: ethyl (3aR,7R,7aR)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
Chemical Property Profile of Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate
Property Insights of Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate
The XLogP value of 0.7445 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate. The TPSA of 88.13 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate. Following Lipinski's Rule of Five, Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate has 0 hydrogen bond donor(s) and 7 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 Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate?
The CAS number of Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate is 227599-97-5.
What is the molecular formula of Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate?
The molecular formula of Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate is C13H20O7S.
What is the molecular weight of Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate?
The molecular weight of Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate is 320.09 g/mol.
Where can I buy Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate?
You can request a quote for Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3,4-O-Isopropylidene-5-O-methanesulfonylshikimate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.