4-Desmethyldecaline
TL;DR: 4-Desmethyldecaline (CAS 6303-33-9) is a chemical compound with molecular formula C25H29NO5 and molecular weight 423.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one
Also Known As: 4-Desmethyldecaline, Decaline, O4'-demethyl-, (+-)-, 6-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one, 8-hydroxy-9-methoxy-1,3,4,16,17,20,21,21a-octahydro-2h,6h,18h-12,15-etheno-6,20-methanopyrido[2,1-l][1,9,13]benzodioxazacyclohexadecin-18-one, 2~5~-Hydroxy-2~4~-methoxy-1~1~,1~3~,1~4~,1~6~,1~7~,1~8~,1~9~,1~9a~-octahydro-1~2~H-3,8-dioxa-1(4,2)-quinolizina-2(1,2),4(1,4)-dibenzenacyclooctaphan-7-one
| Molecular Formula | C25H29NO5 |
|---|---|
| Molecular Weight | 423.20 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 68.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 423.20456 |
| Heavy Atoms | 31 |
| Complexity | 621.0 |
Chemical Identifiers
| CAS Number | 6303-33-9 |
|---|---|
| SMILES | COC1=C(C=C2C3CC(CC4N3CCCC4)OC(=O)CCC5=CC=C(C=C5)OC2=C1)O |
| InChIKey | BNZQLMXVMRJEMM-UHFFFAOYSA-N |
Product Overview
4-Desmethyldecaline (CAS 6303-33-9), with molecular formula C25H29NO5 and molecular weight 423.20 g/mol. IUPAC: 6-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one.
Chemical Property Profile of 4-Desmethyldecaline
Property Insights of 4-Desmethyldecaline
The XLogP value of 4.0 indicates that 4-Desmethyldecaline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Desmethyldecaline. Following Lipinski's Rule of Five, 4-Desmethyldecaline has 1 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 4-Desmethyldecaline?
The CAS number of 4-Desmethyldecaline is 6303-33-9.
What is the molecular formula of 4-Desmethyldecaline?
The molecular formula of 4-Desmethyldecaline is C25H29NO5.
What is the molecular weight of 4-Desmethyldecaline?
The molecular weight of 4-Desmethyldecaline is 423.20 g/mol.
Where can I buy 4-Desmethyldecaline?
You can request a quote for 4-Desmethyldecaline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Desmethyldecaline?
Yes, KEHONG BIO provides custom synthesis services for 4-Desmethyldecaline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.