(3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate
TL;DR: (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate (CAS 94842-94-1) is a chemical compound with molecular formula C11H14O6 and molecular weight 242.07904 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate
Also Known As: COTC, (3,4,5-trihydroxy-6-oxo-1-cyclohexenyl)methyl (E)-but-2-enoate, 2-Crotonyloxymethyl-4(R),5(R),6(R)-trihydroxycyclohex-2-enone, 1-Cyclohex-3-one, 4,5,6-trihydroxy-2-hydroxymethyl-, alpha-crotonate, CROTONIC ACID, (3-OXO-4,5,6-TRIHYDROXY-1-CYCLOHEXEN-2-YL)METHYL ESTER
Technical Specifications
| Molecular Formula | C11H14O6 |
| Molecular Weight | 242.07904 g/mol |
| XLogP | -1.2 |
| Topological Polar Surface Area (TPSA) | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 242.07904 Da |
| Heavy Atoms | 17 |
| Complexity | 370.0 |
| SMILES | CC=CC(=O)OCC1=CC(C(C(C1=O)O)O)O |
| InChIKey | PSJQCAMBOYBQEU-UHFFFAOYSA-N |
Chemical Property Profile of (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate
Property Insights of (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate
The XLogP value of -1.2 indicates that (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate. Following Lipinski's Rule of Five, (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate?
The CAS number of (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate is 94842-94-1.
What is the molecular formula of (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate?
The molecular formula of (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate is C11H14O6.
What is the molecular weight of (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate?
The molecular weight of (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate is 242.07904 g/mol.
Where can I buy (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate?
You can request a quote for (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate?
Yes, CoreyChem provides custom synthesis services for (3,4,5-Trihydroxy-6-oxocyclohexen-1-yl)methyl but-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.