methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
TL;DR: methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (CAS 955972-46-0) is a chemical compound with molecular formula C18H23NO5 and molecular weight 333.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
Also Known As: methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate, methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C18H23NO5 |
|---|---|
| Molecular Weight | 333.16 g/mol |
| LogP | 2.8498 |
| Topological Polar Surface Area | 68.23 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 333.15762 |
| Heavy Atoms | 24 |
| Complexity | 648.2963 |
Chemical Identifiers
| CAS Number | 955972-46-0 |
|---|---|
| SMILES | COC(=O)N1CC[C@]2(CCCC[C@H]2[C@@H]1C3=CC4=C(C=C3)OCO4)O |
Product Overview
methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (CAS 955972-46-0), with molecular formula C18H23NO5 and molecular weight 333.16 g/mol. IUPAC: methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.
Chemical Property Profile of methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
Property Insights of methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
The XLogP value of 2.8498 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate. The TPSA of 68.23 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate. Following Lipinski's Rule of Five, methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate has 1 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 methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The CAS number of methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is 955972-46-0.
What is the molecular formula of methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The molecular formula of methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is C18H23NO5.
What is the molecular weight of methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The molecular weight of methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is 333.16 g/mol.
Where can I buy methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
You can request a quote for methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl (1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.