(3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
TL;DR: (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid (CAS 1164456-29-4) is a chemical compound with molecular formula C20H21NO5 and molecular weight 355.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,5R,7R)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
Also Known As: (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid, (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylprop-2-en-1-yl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
| Molecular Formula | C20H21NO5 |
|---|---|
| Molecular Weight | 355.14 g/mol |
| LogP | 2.401 |
| Topological Polar Surface Area | 76.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 355.14197 |
| Heavy Atoms | 26 |
| Complexity | 831.24536 |
Chemical Identifiers
| CAS Number | 1164456-29-4 |
|---|---|
| SMILES | CC(=C)CC1[C@@]23C=C[C@@H](O2)C([C@H]3C(=O)N1C4=CC(=CC=C4)OC)C(=O)O |
Product Overview
(3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid (CAS 1164456-29-4), with molecular formula C20H21NO5 and molecular weight 355.14 g/mol. IUPAC: (1S,5R,7R)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
Chemical Property Profile of (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
Property Insights of (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
The XLogP value of 2.401 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid. The TPSA of 76.07 Ų falls within the moderate polarity range, balancing permeability and solubility for (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid. Following Lipinski's Rule of Five, (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid has 1 hydrogen bond donor(s) and 4 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 (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid?
The CAS number of (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid is 1164456-29-4.
What is the molecular formula of (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid?
The molecular formula of (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid is C20H21NO5.
What is the molecular weight of (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid?
The molecular weight of (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid is 355.14 g/mol.
Where can I buy (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid?
You can request a quote for (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for (3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylallyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.