methyl 4-O-benzyl-3-epishikimate
TL;DR: methyl 4-O-benzyl-3-epishikimate (CAS 117661-93-5) is a chemical compound with molecular formula C15H18O5 and molecular weight 278.11542 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl (3S,4S,5R)-3,5-dihydroxy-4-phenylmethoxycyclohexene-1-carboxylate
Also Known As: MBESK, Methyl 4-O-benzyl-3-epishikimate, methyl (3S,4S,5R)-3,5-dihydroxy-4-phenylmethoxycyclohexene-1-carboxylate, Methyl 4-(benzyloxy)-3,5-dihydroxycyclohex-1-ene-1-carboxylate, METHYL (3S,4S,5R)-4-(BENZYLOXY)-3,5-DIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLATE
Technical Specifications
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.11542 g/mol |
| XLogP | 0.6 |
| Topological Polar Surface Area (TPSA) | 76.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 278.11542 Da |
| Heavy Atoms | 20 |
| Complexity | 359.0 |
| SMILES | COC(=O)C1=C[C@@H]([C@H]([C@@H](C1)O)OCC2=CC=CC=C2)O |
| InChIKey | FHHTZLRWVKHZCD-BFHYXJOUSA-N |
Chemical Property Profile of methyl 4-O-benzyl-3-epishikimate
Property Insights of methyl 4-O-benzyl-3-epishikimate
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 4-O-benzyl-3-epishikimate. The TPSA of 76.0 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-O-benzyl-3-epishikimate. Following Lipinski's Rule of Five, methyl 4-O-benzyl-3-epishikimate 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
What is the CAS number of methyl 4-O-benzyl-3-epishikimate?
The CAS number of methyl 4-O-benzyl-3-epishikimate is 117661-93-5.
What is the molecular formula of methyl 4-O-benzyl-3-epishikimate?
The molecular formula of methyl 4-O-benzyl-3-epishikimate is C15H18O5.
What is the molecular weight of methyl 4-O-benzyl-3-epishikimate?
The molecular weight of methyl 4-O-benzyl-3-epishikimate is 278.11542 g/mol.
Where can I buy methyl 4-O-benzyl-3-epishikimate?
You can request a quote for methyl 4-O-benzyl-3-epishikimate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for methyl 4-O-benzyl-3-epishikimate?
Yes, CoreyChem provides custom synthesis services for methyl 4-O-benzyl-3-epishikimate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.