AA 57
TL;DR: AA 57 (CAS 68026-87-9) is a chemical compound with molecular formula C15H17ClO5 and molecular weight 312.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,4aR,6aR,7R)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid
Also Known As: AA 57, (1S,4aR,6aR,7R)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid, Pentaleno(1,3a-c)pyran-5-carboxylic acid, 1,2,4,4a,6a,7-hexadyro-1-(chloromethyl)-7,8-dimethyl-1-hydroxy-2-oxo-, Pentaleno(1,6a-c)pyran-5-carboxylic acid, 1-(chloromethyl)-1,2,4,4a,6a,7-hexahydro-1-hydroxy-7,8-dimethyl-2-oxo-, (1S-(1alpha,4aalpha,6abeta,7alpha,9aR*))-, (4S,7R,7aR,9aR)-4-(Chloromethyl)-4-hydroxy-6,7-dimethyl-3-oxo-1,3,4,7,7a,9a-hexahydropentaleno[1,6a-c]pyran-9-carboxylic acid
| Molecular Formula | C15H17ClO5 |
|---|---|
| Molecular Weight | 312.08 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 83.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 312.07645 |
| Heavy Atoms | 21 |
| Complexity | 595.0 |
Chemical Identifiers
| CAS Number | 68026-87-9 |
|---|---|
| SMILES | C[C@@H]1[C@H]2C=C([C@H]3C2(C=C1C)[C@](C(=O)OC3)(CCl)O)C(=O)O |
| InChIKey | JIBVJJZCSYJNBC-MERSJFMSSA-N |
Product Overview
AA 57 (CAS 68026-87-9), with molecular formula C15H17ClO5 and molecular weight 312.08 g/mol. IUPAC: (1S,4aR,6aR,7R)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid.
Chemical Property Profile of AA 57
Property Insights of AA 57
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AA 57. The TPSA of 83.8 Ų falls within the moderate polarity range, balancing permeability and solubility for AA 57. Following Lipinski's Rule of Five, AA 57 has 2 hydrogen bond donor(s) and 5 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 AA 57?
The CAS number of AA 57 is 68026-87-9.
What is the molecular formula of AA 57?
The molecular formula of AA 57 is C15H17ClO5.
What is the molecular weight of AA 57?
The molecular weight of AA 57 is 312.08 g/mol.
Where can I buy AA 57?
You can request a quote for AA 57 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AA 57?
Yes, KEHONG BIO provides custom synthesis services for AA 57 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.