Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate
TL;DR: Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate (CAS 80772-71-0) is a chemical compound with molecular formula C25H28O3S and molecular weight 408.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
Also Known As: Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate, Dibenzo(b,e)thiepin-3-acetic acid, 6,6a,7,8,9,10,10a,11-octahydro-alpha-methyl-11-oxo-, 2-phenylethyl ester, phenethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate, 2-Phenylethyl 2-(11-oxo-6,6a,7,8,9,10,10a,11-octahydrodibenzo[b,e]thiepin-3-yl)propanoate, BRN 3567853
| Molecular Formula | C25H28O3S |
|---|---|
| Molecular Weight | 408.18 g/mol |
| LogP | 5.6708 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 408.1759 |
| Heavy Atoms | 29 |
| Complexity | 876.89215 |
Chemical Identifiers
| CAS Number | 80772-71-0 |
|---|---|
| SMILES | CC(C1=CC2=C(C=C1)C(=O)C3CCCCC3CS2)C(=O)OCCC4=CC=CC=C4 |
Product Overview
Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate (CAS 80772-71-0), with molecular formula C25H28O3S and molecular weight 408.18 g/mol. IUPAC: 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
Chemical Property Profile of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate
Property Insights of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate
The XLogP value of 5.6708 indicates that Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.37 Ų, Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate 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 Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate?
The CAS number of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate is 80772-71-0.
What is the molecular formula of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate?
The molecular formula of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate is C25H28O3S.
What is the molecular weight of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate?
The molecular weight of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate is 408.18 g/mol.
Where can I buy Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate?
You can request a quote for Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate?
Yes, KEHONG BIO provides custom synthesis services for Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.