7-Caffeoylloganin
TL;DR: 7-Caffeoylloganin (CAS 139051-14-2) is a chemical compound with molecular formula C26H32O13 and molecular weight 552.18427 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl (1R,4aR,6R,7S,7aR)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Also Known As: 7-Caffeoylloganin, methyl (1R,4aR,6R,7S,7aR)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, Methyl (1S-(1alpha,4aalpha,6alpha(E),7alpha,7aalpha))-6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta(c)pyran-4-carboxylate, Methyl 6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta(c)pyran-4-carboxylate (1S-(1alpha,4aalpha,6alpha(E),7alpha,7aalpha))-, Cyclopenta(c)pyran-4-carboxylic acid, 6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,6alpha(E),7alpha,7aalpha))-
Technical Specifications
| Molecular Formula | C26H32O13 |
| Molecular Weight | 552.18427 g/mol |
| XLogP | 0.6 |
| Topological Polar Surface Area (TPSA) | 202.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 9 |
| Exact Mass | 552.18427 Da |
| Heavy Atoms | 39 |
| Complexity | 937.0 |
| SMILES | C[C@@H]1[C@@H](C[C@@H]2[C@H]1[C@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O |
| InChIKey | KIHORLJRBOKKJE-QWYKAIPVSA-N |
Chemical Property Profile of 7-Caffeoylloganin
Property Insights of 7-Caffeoylloganin
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Caffeoylloganin. The TPSA of 202.0 Ų indicates high polarity, suggesting 7-Caffeoylloganin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 7-Caffeoylloganin has 6 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 7-Caffeoylloganin?
The CAS number of 7-Caffeoylloganin is 139051-14-2.
What is the molecular formula of 7-Caffeoylloganin?
The molecular formula of 7-Caffeoylloganin is C26H32O13.
What is the molecular weight of 7-Caffeoylloganin?
The molecular weight of 7-Caffeoylloganin is 552.18427 g/mol.
Where can I buy 7-Caffeoylloganin?
You can request a quote for 7-Caffeoylloganin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 7-Caffeoylloganin?
Yes, CoreyChem provides custom synthesis services for 7-Caffeoylloganin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.