4-Dimethylcaffeoylmussatioside
TL;DR: 4-Dimethylcaffeoylmussatioside (CAS 122279-91-8) is a chemical compound with molecular formula C36H48O18 and molecular weight 768.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Also Known As: MeCM, 4-Dimethylcaffeoylmussatioside, [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate, beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-4-O-(3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl)-alpha-L-mannopyranosyl-(1-6)-
| Molecular Formula | C36H48O18 |
|---|---|
| Molecular Weight | 768.28 g/mol |
| LogP | -1.6522 |
| Topological Polar Surface Area | 261.98 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 14 |
| Exact Mass | 768.28406 |
| Heavy Atoms | 54 |
| Complexity | 1523.444 |
Chemical Identifiers
| CAS Number | 122279-91-8 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)OC)OC |
Product Overview
4-Dimethylcaffeoylmussatioside (CAS 122279-91-8), with molecular formula C36H48O18 and molecular weight 768.28 g/mol. IUPAC: [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
Chemical Property Profile of 4-Dimethylcaffeoylmussatioside
Property Insights of 4-Dimethylcaffeoylmussatioside
The XLogP value of -1.6522 indicates that 4-Dimethylcaffeoylmussatioside is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 261.98 Ų indicates high polarity, suggesting 4-Dimethylcaffeoylmussatioside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Dimethylcaffeoylmussatioside has 8 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Dimethylcaffeoylmussatioside?
The CAS number of 4-Dimethylcaffeoylmussatioside is 122279-91-8.
What is the molecular formula of 4-Dimethylcaffeoylmussatioside?
The molecular formula of 4-Dimethylcaffeoylmussatioside is C36H48O18.
What is the molecular weight of 4-Dimethylcaffeoylmussatioside?
The molecular weight of 4-Dimethylcaffeoylmussatioside is 768.28 g/mol.
Where can I buy 4-Dimethylcaffeoylmussatioside?
You can request a quote for 4-Dimethylcaffeoylmussatioside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Dimethylcaffeoylmussatioside?
Yes, KEHONG BIO provides custom synthesis services for 4-Dimethylcaffeoylmussatioside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.