(+)-3-butyl-1(3H)-isobenzofuranone
TL;DR: (+)-3-butyl-1(3H)-isobenzofuranone (CAS 125417-65-4) is a chemical compound with molecular formula C22H24N4O14 and molecular weight 568.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2,5-dioxoimidazolidin-1-yl]oxan-2-yl]methyl acetate
Also Known As: (+)-3-butyl-1(3H)-isobenzofuranone, Nitrofurantoin-N-(2,3,4,6-tetra-O-acetyl-beta-D-glucoside), 2,4-Imidazolidinedione, 1-(((5-nitro-2-furanyl)methylene)amino)-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-, [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2,5-dioxoimidazolidin-1-yl]oxan-2-yl]methyl acetate
| Molecular Formula | C22H24N4O14 |
|---|---|
| Molecular Weight | 568.13 g/mol |
| LogP | -0.131 |
| Topological Polar Surface Area | 223.69 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 9 |
| Exact Mass | 568.1289 |
| Heavy Atoms | 40 |
| Complexity | 1241.7107 |
Chemical Identifiers
| CAS Number | 125417-65-4 |
|---|---|
| SMILES | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)N2C(=O)CN(C2=O)/N=C/C3=CC=C(O3)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C |
Product Overview
(+)-3-butyl-1(3H)-isobenzofuranone (CAS 125417-65-4), with molecular formula C22H24N4O14 and molecular weight 568.13 g/mol. IUPAC: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2,5-dioxoimidazolidin-1-yl]oxan-2-yl]methyl acetate.
Chemical Property Profile of (+)-3-butyl-1(3H)-isobenzofuranone
Property Insights of (+)-3-butyl-1(3H)-isobenzofuranone
The XLogP value of -0.131 indicates that (+)-3-butyl-1(3H)-isobenzofuranone is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 223.69 Ų indicates high polarity, suggesting (+)-3-butyl-1(3H)-isobenzofuranone may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (+)-3-butyl-1(3H)-isobenzofuranone has 0 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (+)-3-butyl-1(3H)-isobenzofuranone?
The CAS number of (+)-3-butyl-1(3H)-isobenzofuranone is 125417-65-4.
What is the molecular formula of (+)-3-butyl-1(3H)-isobenzofuranone?
The molecular formula of (+)-3-butyl-1(3H)-isobenzofuranone is C22H24N4O14.
What is the molecular weight of (+)-3-butyl-1(3H)-isobenzofuranone?
The molecular weight of (+)-3-butyl-1(3H)-isobenzofuranone is 568.13 g/mol.
Where can I buy (+)-3-butyl-1(3H)-isobenzofuranone?
You can request a quote for (+)-3-butyl-1(3H)-isobenzofuranone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (+)-3-butyl-1(3H)-isobenzofuranone?
Yes, KEHONG BIO provides custom synthesis services for (+)-3-butyl-1(3H)-isobenzofuranone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.