Diisophorone
TL;DR: Diisophorone (CAS 6244-16-2) is a chemical compound with molecular formula C18H28O2 and molecular weight 276.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-hydroxy-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
Also Known As: Diisophorone, Isophorone dimer, AE-484/30082001, 1-hydroxy-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one, 2,3,5,6,7,8,9,10-Octahydro-5-hydroxy-2,2,7,7,9-pentamethyl-5,9-methanobenzocycloocten-4(1H)-one
| Molecular Formula | C18H28O2 |
|---|---|
| Molecular Weight | 276.21 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 276.20892 |
| Heavy Atoms | 20 |
| Complexity | 512.0 |
Chemical Identifiers
| CAS Number | 6244-16-2 |
|---|---|
| SMILES | CC1(CC2=C(C(=O)C1)C3(CC(CC(C2)(C3)C)(C)C)O)C |
| InChIKey | IJDSUFQMYUARCQ-UHFFFAOYSA-N |
Product Overview
Diisophorone (CAS 6244-16-2), with molecular formula C18H28O2 and molecular weight 276.21 g/mol. IUPAC: 1-hydroxy-5,5,9,11,11-pentamethyltricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.
Chemical Property Profile of Diisophorone
Property Insights of Diisophorone
The XLogP value of 3.2 indicates that Diisophorone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, Diisophorone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diisophorone has 1 hydrogen bond donor(s) and 2 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 Diisophorone?
The CAS number of Diisophorone is 6244-16-2.
What is the molecular formula of Diisophorone?
The molecular formula of Diisophorone is C18H28O2.
What is the molecular weight of Diisophorone?
The molecular weight of Diisophorone is 276.21 g/mol.
Where can I buy Diisophorone?
You can request a quote for Diisophorone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diisophorone?
Yes, KEHONG BIO provides custom synthesis services for Diisophorone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.