Spicatin
TL;DR: Spicatin (CAS 53142-46-4) is a chemical compound with molecular formula C27H32O10 and molecular weight 516.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(E)-2-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-acetyloxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl]oxycarbonylbut-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
Also Known As: Spicatin, Spicatin[Guaianolide], [(E)-2-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-acetyloxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl]oxycarbonylbut-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate, (2E)-2-({[(2'R,3aR,4R,6aS,7R,9aR,9bR)-7-(Acetyloxy)-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl]oxy}carbonyl)but-2-en-1-yl (2E)-2-(hydroxymethyl)but-2-enoate, (2E)-2-Hydroxymethyl-2-butenoic acid [(E)-2-[[[(3aR,6R)-7alpha-acetoxy-3,3a,4,5,6abeta,7,9abeta,9balpha-octahydro-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2 -oxiran]-4alpha-yl]oxy]carbonyl]-2-butenyl] ester
| Molecular Formula | C27H32O10 |
|---|---|
| Molecular Weight | 516.20 g/mol |
| LogP | 1.7208 |
| Topological Polar Surface Area | 137.96 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 516.1995 |
| Heavy Atoms | 37 |
| Complexity | 1108.2207 |
Chemical Identifiers
| CAS Number | 53142-46-4 |
|---|---|
| SMILES | C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@H]3[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC(=O)C |
Product Overview
Spicatin (CAS 53142-46-4), with molecular formula C27H32O10 and molecular weight 516.20 g/mol. IUPAC: [(E)-2-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-acetyloxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl]oxycarbonylbut-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate.
Chemical Property Profile of Spicatin
Property Insights of Spicatin
The XLogP value of 1.7208 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Spicatin. The TPSA of 137.96 Ų falls within the moderate polarity range, balancing permeability and solubility for Spicatin. Following Lipinski's Rule of Five, Spicatin has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Spicatin?
The CAS number of Spicatin is 53142-46-4.
What is the molecular formula of Spicatin?
The molecular formula of Spicatin is C27H32O10.
What is the molecular weight of Spicatin?
The molecular weight of Spicatin is 516.20 g/mol.
Where can I buy Spicatin?
You can request a quote for Spicatin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Spicatin?
Yes, KEHONG BIO provides custom synthesis services for Spicatin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.