Benzyl 6-alpha-acetoxypenicillanate
TL;DR: Benzyl 6-alpha-acetoxypenicillanate (CAS 5460-32-2) is a chemical compound with molecular formula C17H19NO5S and molecular weight 349.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Also Known As: Benzyl 6-alpha-acetoxypenicillanate, benzyl (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(acetyloxy)-3,3-dimethyl-7-oxo-, phenylmethyl ester, (2S-(2alpha,5alpha,6alpha))-, benzyl(2s,5r,6s)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, Benzyl 6-(acetyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
| Molecular Formula | C17H19NO5S |
|---|---|
| Molecular Weight | 349.10 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 98.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 349.0984 |
| Heavy Atoms | 24 |
| Complexity | 543.0 |
Chemical Identifiers
| CAS Number | 5460-32-2 |
|---|---|
| SMILES | CC(=O)O[C@@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)OCC3=CC=CC=C3 |
| InChIKey | FKUBXZHOKHFPDU-KCQAQPDRSA-N |
Product Overview
Benzyl 6-alpha-acetoxypenicillanate (CAS 5460-32-2), with molecular formula C17H19NO5S and molecular weight 349.10 g/mol. IUPAC: benzyl (2S,5R,6S)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
Chemical Property Profile of Benzyl 6-alpha-acetoxypenicillanate
Property Insights of Benzyl 6-alpha-acetoxypenicillanate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 6-alpha-acetoxypenicillanate. The TPSA of 98.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyl 6-alpha-acetoxypenicillanate. Following Lipinski's Rule of Five, Benzyl 6-alpha-acetoxypenicillanate 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
Frequently Asked Questions
What is the CAS number of Benzyl 6-alpha-acetoxypenicillanate?
The CAS number of Benzyl 6-alpha-acetoxypenicillanate is 5460-32-2.
What is the molecular formula of Benzyl 6-alpha-acetoxypenicillanate?
The molecular formula of Benzyl 6-alpha-acetoxypenicillanate is C17H19NO5S.
What is the molecular weight of Benzyl 6-alpha-acetoxypenicillanate?
The molecular weight of Benzyl 6-alpha-acetoxypenicillanate is 349.10 g/mol.
Where can I buy Benzyl 6-alpha-acetoxypenicillanate?
You can request a quote for Benzyl 6-alpha-acetoxypenicillanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 6-alpha-acetoxypenicillanate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 6-alpha-acetoxypenicillanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.