Acetylshikonin
TL;DR: Acetylshikonin (CAS 54984-93-9) is a chemical compound with molecular formula C18H18O6 and molecular weight 330.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
Also Known As: Acetylshikonin, DL-Acetylshikonin, acethylshikonin, Acetylalkannin, Shikonin, acetyl
| Molecular Formula | C18H18O6 |
|---|---|
| Molecular Weight | 330.11 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 330.11035 |
| Heavy Atoms | 24 |
| Complexity | 599.0 |
Chemical Identifiers
| CAS Number | 54984-93-9 |
|---|---|
| SMILES | CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C |
| InChIKey | WNFXUXZJJKTDOZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Acetylshikonin (CAS 54984-93-9), with molecular formula C18H18O6 and molecular weight 330.11 g/mol. IUPAC: [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate.
Chemical Property Profile of Acetylshikonin
Property Insights of Acetylshikonin
The XLogP value of 3.5 indicates that Acetylshikonin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetylshikonin. Following Lipinski's Rule of Five, Acetylshikonin has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acetylshikonin?
The CAS number of Acetylshikonin is 54984-93-9.
What is the molecular formula of Acetylshikonin?
The molecular formula of Acetylshikonin is C18H18O6.
What is the molecular weight of Acetylshikonin?
The molecular weight of Acetylshikonin is 330.11 g/mol.
Where can I buy Acetylshikonin?
You can request a quote for Acetylshikonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetylshikonin?
Yes, KEHONG BIO provides custom synthesis services for Acetylshikonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.