Ivalbatin acetate
TL;DR: Ivalbatin acetate (CAS 37163-91-0) is a chemical compound with molecular formula C17H22O5 and molecular weight 306.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[6-methyl-3-methylidene-2-oxo-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-5-yl] acetate
Also Known As: Ivalbin acetate, Acetylivalbatin, IVALBATIN ACETATE, NCI60_002382, [6-methyl-3-methylene-2-oxo-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-5-yl] acetate
| Molecular Formula | C17H22O5 |
|---|---|
| Molecular Weight | 306.15 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 69.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 306.14673 |
| Heavy Atoms | 22 |
| Complexity | 545.0 |
Chemical Identifiers
| CAS Number | 37163-91-0 |
|---|---|
| SMILES | CC1C(CC2C(C=C1CCC(=O)C)OC(=O)C2=C)OC(=O)C |
| InChIKey | HDGJZUYCLFNJBX-UHFFFAOYSA-N |
Product Overview
Ivalbatin acetate (CAS 37163-91-0), with molecular formula C17H22O5 and molecular weight 306.15 g/mol. IUPAC: [6-methyl-3-methylidene-2-oxo-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-5-yl] acetate.
Chemical Property Profile of Ivalbatin acetate
Property Insights of Ivalbatin acetate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ivalbatin acetate. The TPSA of 69.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Ivalbatin acetate. Following Lipinski's Rule of Five, Ivalbatin acetate has 0 hydrogen bond donor(s) and 5 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 Ivalbatin acetate?
The CAS number of Ivalbatin acetate is 37163-91-0.
What is the molecular formula of Ivalbatin acetate?
The molecular formula of Ivalbatin acetate is C17H22O5.
What is the molecular weight of Ivalbatin acetate?
The molecular weight of Ivalbatin acetate is 306.15 g/mol.
Where can I buy Ivalbatin acetate?
You can request a quote for Ivalbatin acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ivalbatin acetate?
Yes, KEHONG BIO provides custom synthesis services for Ivalbatin acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.