1-O-Dodecanoylpanal
TL;DR: 1-O-Dodecanoylpanal (CAS 19043-54-0) is a chemical compound with molecular formula C27H40O6 and molecular weight 460.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4S,4aR,5S,8R,8aS)-4-dodecanoyloxy-5-methyl-7-oxo-8-(3-oxoprop-1-en-2-yl)-4,4a,5,6,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
Also Known As: 1-O-Dodecanoylpanal, PS-B Lucif, KST-1A2349, (4s,4ar,5s,8r,8as)-4-(dodecanoyloxy)-5-methyl-7-oxo-8-(3-oxoprop-1-en-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid, (4S,4aR,5S,8R,8aS)-4-dodecanoyloxy-5-methyl-7-oxo-8-(3-oxoprop-1-en-2-yl)-4,4a,5,6,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
| Molecular Formula | C27H40O6 |
|---|---|
| Molecular Weight | 460.28 g/mol |
| LogP | 6.1 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 15 |
| Exact Mass | 460.2825 |
| Heavy Atoms | 33 |
| Complexity | 752.0 |
Chemical Identifiers
| CAS Number | 19043-54-0 |
|---|---|
| SMILES | CCCCCCCCCCCC(=O)O[C@H]1CC(=C[C@H]2[C@H]1[C@H](CC(=O)[C@H]2C(=C)C=O)C)C(=O)O |
| InChIKey | QOCSUDZAEHIAAQ-JTASUKCGSA-N |
Product Overview
1-O-Dodecanoylpanal (CAS 19043-54-0), with molecular formula C27H40O6 and molecular weight 460.28 g/mol. IUPAC: (4S,4aR,5S,8R,8aS)-4-dodecanoyloxy-5-methyl-7-oxo-8-(3-oxoprop-1-en-2-yl)-4,4a,5,6,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid.
Chemical Property Profile of 1-O-Dodecanoylpanal
Property Insights of 1-O-Dodecanoylpanal
The XLogP value of 6.1 indicates that 1-O-Dodecanoylpanal is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-O-Dodecanoylpanal. Following Lipinski's Rule of Five, 1-O-Dodecanoylpanal has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-O-Dodecanoylpanal?
The CAS number of 1-O-Dodecanoylpanal is 19043-54-0.
What is the molecular formula of 1-O-Dodecanoylpanal?
The molecular formula of 1-O-Dodecanoylpanal is C27H40O6.
What is the molecular weight of 1-O-Dodecanoylpanal?
The molecular weight of 1-O-Dodecanoylpanal is 460.28 g/mol.
Where can I buy 1-O-Dodecanoylpanal?
You can request a quote for 1-O-Dodecanoylpanal directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-O-Dodecanoylpanal?
Yes, KEHONG BIO provides custom synthesis services for 1-O-Dodecanoylpanal and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.