2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one
TL;DR: 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one (CAS 72435-86-0) is a chemical compound with molecular formula C16H20N2O5 and molecular weight 320.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-hydroxy-6-methoxy-3-methyl-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl) acetate
Also Known As: 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one, 5H-Pyrrolo(2,1-c)(1,4)benzodiozepin-5-one, 2-(acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-, (4-hydroxy-6-methoxy-3-methyl-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl) acetate, 9-hydroxy-11-methoxy-8-methyl-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl acetate
| Molecular Formula | C16H20N2O5 |
|---|---|
| Molecular Weight | 320.14 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 88.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 320.1372 |
| Heavy Atoms | 23 |
| Complexity | 485.0 |
Chemical Identifiers
| CAS Number | 72435-86-0 |
|---|---|
| SMILES | CC1=C(C2=C(C=C1)C(=O)N3CC(CC3C(N2)OC)OC(=O)C)O |
| InChIKey | FYYBQHCWVGYRHU-UHFFFAOYSA-N |
Product Overview
2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one (CAS 72435-86-0), with molecular formula C16H20N2O5 and molecular weight 320.14 g/mol. IUPAC: (4-hydroxy-6-methoxy-3-methyl-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl) acetate.
Chemical Property Profile of 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one
Property Insights of 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one. The TPSA of 88.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one. Following Lipinski's Rule of Five, 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one has 2 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 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one?
The CAS number of 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one is 72435-86-0.
What is the molecular formula of 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one?
The molecular formula of 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one is C16H20N2O5.
What is the molecular weight of 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one?
The molecular weight of 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one is 320.14 g/mol.
Where can I buy 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one?
You can request a quote for 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(Acetyloxy)-1,2,3,10,11,11a-hexahydro-9-hydroxy-11-methoxy-8-methyl-5H-pyrrolo(2,1-c)(1,4)benzodiozepin-5-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.