Tocoretinate
TL;DR: Tocoretinate (CAS 40516-49-2) is a chemical compound with molecular formula C49H76O3 and molecular weight 712.58 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Also Known As: Tocoretinate, tretinoin tocoferil, Tocopheryl retinoate, olcenon, Toco-retinoate
| Molecular Formula | C49H76O3 |
|---|---|
| Molecular Weight | 712.58 g/mol |
| LogP | 14.57166 |
| Topological Polar Surface Area | 35.53 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 18 |
| Exact Mass | 712.57947 |
| Heavy Atoms | 52 |
| Complexity | 1509.1697 |
Chemical Identifiers
| CAS Number | 40516-49-2 |
|---|---|
| SMILES | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C3=C(C(=C2C)C)O[C@](CC3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)/C)/C |
Product Overview
Tocoretinate (CAS 40516-49-2), with molecular formula C49H76O3 and molecular weight 712.58 g/mol. IUPAC: [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
Chemical Property Profile of Tocoretinate
Property Insights of Tocoretinate
The XLogP value of 14.57166 indicates that Tocoretinate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.53 Ų, Tocoretinate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tocoretinate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Tocoretinate?
The CAS number of Tocoretinate is 40516-49-2.
What is the molecular formula of Tocoretinate?
The molecular formula of Tocoretinate is C49H76O3.
What is the molecular weight of Tocoretinate?
The molecular weight of Tocoretinate is 712.58 g/mol.
Where can I buy Tocoretinate?
You can request a quote for Tocoretinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tocoretinate?
Yes, KEHONG BIO provides custom synthesis services for Tocoretinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.