![(1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester structure](/static/products/101/101160-35-4.png)
(1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester
TL;DR: (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester (CAS 101160-35-4) is a chemical compound with molecular formula C31H47NO3 and molecular weight 481.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 1,7,8-tritert-butyl-3-(2,2-dimethylpropyl)-5-phenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate
Also Known As: (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester, 1,7,8-Tri-tert-butyl-3-(2,2-dimethylpropyl)-5-phenyl-2-oxa-4-azabicyclo<4.2.0>octa-3,7-dien-6-carbonsaeure-methylester, 2-Oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid, 1,7,8-tris(1,1-dimethylethyl)-3-(2,2-dimethylpropyl)-5-phenyl-, methyl ester, Methyl 1,7,8-tritert-butyl-3-neopentyl-5-phenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate #, methyl 6,7,8-tritert-butyl-4-(2,2-dimethylpropyl)-2-phenyl-5-oxa-3-azabicyclo[4.2.0]octa-3,7-diene-1-carboxylate
| Molecular Formula | C31H47NO3 |
|---|---|
| Molecular Weight | 481.36 g/mol |
| LogP | 7.3 |
| Topological Polar Surface Area | 47.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 481.3556 |
| Heavy Atoms | 35 |
| Complexity | 893.0 |
Chemical Identifiers
| CAS Number | 101160-35-4 |
|---|---|
| SMILES | CC(C)(C)CC1=NC(C2(C(=C(C2(O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=O)OC)C3=CC=CC=C3 |
| InChIKey | BVQBIBCKEWGXAR-UHFFFAOYSA-N |
Product Overview
(1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester (CAS 101160-35-4), with molecular formula C31H47NO3 and molecular weight 481.36 g/mol. IUPAC: methyl 1,7,8-tritert-butyl-3-(2,2-dimethylpropyl)-5-phenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate.
Chemical Property Profile of (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester
Property Insights of (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester
The XLogP value of 7.3 indicates that (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.9 Ų, (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester?
The CAS number of (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester is 101160-35-4.
What is the molecular formula of (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester?
The molecular formula of (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester is C31H47NO3.
What is the molecular weight of (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester?
The molecular weight of (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester is 481.36 g/mol.
Where can I buy (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester?
You can request a quote for (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for (1S,6R)-1,7,8-Tri-tert-butyl-3-(2,2-dimethyl-propyl)-5-phenyl-2-oxa-4-aza-bicyclo[4.2.0]octa-3,7-diene-6-carboxylic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.