Grayanin
TL;DR: Grayanin (CAS 110978-97-7) is a chemical compound with molecular formula C23H23NO9 and molecular weight 457.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Also Known As: Grayanin, [(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Benzeneacetonitrile, alpha-((6-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, (R-(E))-
| Molecular Formula | C23H23NO9 |
|---|---|
| Molecular Weight | 457.14 g/mol |
| LogP | 0.74328 |
| Topological Polar Surface Area | 169.7 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 457.13727 |
| Heavy Atoms | 33 |
| Complexity | 1020.3373 |
Chemical Identifiers
| CAS Number | 110978-97-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O |
Product Overview
Grayanin (CAS 110978-97-7), with molecular formula C23H23NO9 and molecular weight 457.14 g/mol. IUPAC: [(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
Chemical Property Profile of Grayanin
Property Insights of Grayanin
The XLogP value of 0.74328 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Grayanin. The TPSA of 169.7 Ų indicates high polarity, suggesting Grayanin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Grayanin has 5 hydrogen bond donor(s) and 10 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 Grayanin?
The CAS number of Grayanin is 110978-97-7.
What is the molecular formula of Grayanin?
The molecular formula of Grayanin is C23H23NO9.
What is the molecular weight of Grayanin?
The molecular weight of Grayanin is 457.14 g/mol.
Where can I buy Grayanin?
You can request a quote for Grayanin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Grayanin?
Yes, KEHONG BIO provides custom synthesis services for Grayanin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.