2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine
TL;DR: 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine (CAS 20053-66-1) is a chemical compound with molecular formula C15H26O and molecular weight 222.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane
Also Known As: Dihydroagarofuran, 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine, (3R,5aS,9S)-2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine
| Molecular Formula | C15H26O |
|---|---|
| Molecular Weight | 222.20 g/mol |
| LogP | 4.1604 |
| Topological Polar Surface Area | 9.23 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 222.19836 |
| Heavy Atoms | 16 |
| Complexity | 308.55682 |
Chemical Identifiers
| CAS Number | 20053-66-1 |
|---|---|
| SMILES | C[C@H]1CCC[C@@]2(C13C[C@@H](CC2)C(O3)(C)C)C |
Product Overview
2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine (CAS 20053-66-1), with molecular formula C15H26O and molecular weight 222.20 g/mol. IUPAC: (2S,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane.
Chemical Property Profile of 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine
Property Insights of 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine
The XLogP value of 4.1604 indicates that 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 9.23 Ų, 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine has 0 hydrogen bond donor(s) and 1 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 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine?
The CAS number of 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine is 20053-66-1.
What is the molecular formula of 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine?
The molecular formula of 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine is C15H26O.
What is the molecular weight of 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine?
The molecular weight of 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine is 222.20 g/mol.
Where can I buy 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine?
You can request a quote for 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine?
Yes, KEHONG BIO provides custom synthesis services for 2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.