rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate
TL;DR: rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate (CAS 130658-28-5) is a chemical compound with molecular formula C17H23NO2 and molecular weight 273.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (3aS,7aS)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate
Also Known As: rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate, methyl (3aS,7aS)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate, methyl (3aS,7aS)-2-benzyl-hexahydro-1H-isoindole-3a-carboxylate
| Molecular Formula | C17H23NO2 |
|---|---|
| Molecular Weight | 273.17 g/mol |
| LogP | 2.8518 |
| Topological Polar Surface Area | 29.54 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 273.17288 |
| Heavy Atoms | 20 |
| Complexity | 473.13815 |
Chemical Identifiers
| CAS Number | 130658-28-5 |
|---|---|
| SMILES | COC(=O)[C@@]12CCCC[C@@H]1CN(C2)CC3=CC=CC=C3 |
Product Overview
rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate (CAS 130658-28-5), with molecular formula C17H23NO2 and molecular weight 273.17 g/mol. IUPAC: methyl (3aS,7aS)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate.
Chemical Property Profile of rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate
Property Insights of rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate
The XLogP value of 2.8518 suggests moderate lipophilicity, balancing water solubility and membrane permeability for rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate. With a topological polar surface area (TPSA) of 29.54 Ų, rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate has 0 hydrogen bond donor(s) and 3 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 rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate?
The CAS number of rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate is 130658-28-5.
What is the molecular formula of rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate?
The molecular formula of rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate is C17H23NO2.
What is the molecular weight of rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate?
The molecular weight of rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate is 273.17 g/mol.
Where can I buy rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate?
You can request a quote for rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for rel-(3aS,7aS)-Methyl 2-benzyloctahydro-3aH-isoindole-3a-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.