![methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate structure](/static/products/5352/53526-66-2.webp)
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
TL;DR: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CAS 53526-66-2) is a chemical compound with molecular formula C27H34O14 and molecular weight 582.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Also Known As: METHYL (1S,4AR,6S,7R,7AS)-4A,7-DIHYDROXY-6-{[(2E)-3-(4-METHOXYPHENYL)PROP-2-ENOYL]OXY}-7-METHYL-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,5H,6H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE
| Molecular Formula | C27H34O14 |
|---|---|
| Molecular Weight | 582.19 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Exact Mass | 582.1949 |
| Heavy Atoms | 41 |
| Complexity | 1010.0 |
Chemical Identifiers
| CAS Number | 53526-66-2 |
|---|---|
| SMILES | C[C@@]1([C@H](C[C@]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)O)OC(=O)C=CC4=CC=C(C=C4)OC)O |
| InChIKey | DVQVHBAATHWQAS-TWPQFACVSA-N |
Product Overview
methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CAS 53526-66-2), with molecular formula C27H34O14 and molecular weight 582.19 g/mol. IUPAC: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
Chemical Property Profile of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Property Insights of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
The XLogP value of -0.5 indicates that methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 211.0 Ų indicates high polarity, suggesting methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has 6 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The CAS number of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is 53526-66-2.
What is the molecular formula of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The molecular formula of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is C27H34O14.
What is the molecular weight of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The molecular weight of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is 582.19 g/mol.
Where can I buy methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
You can request a quote for methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.