TL;DR: 2,3,4-Trimethoxy-6,8-dioxabicyclo[3.2.1]octane (CAS 1397195-39-9) is a chemical compound with molecular formula C9H16O5 and molecular weight 204.09978 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane
Also Known As: Trimethyllevoglucosan, 2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane, 1,6-Anhydro-.beta.-D-glucose, permethyl-, .beta.-D-Glucopyranose, 1,6-anhydro-2,3,4-tri-O-methyl-, 2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane (non-preferred name)
| Molecular Formula | C9H16O5 |
| Molecular Weight | 204.09978 g/mol |
| XLogP | -0.5 |
| Topological Polar Surface Area (TPSA) | 46.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 204.09978 Da |
| Heavy Atoms | 14 |
| Complexity | 198.0 |
| SMILES | COC1C2COC(O2)C(C1OC)OC |
| InChIKey | ZZSLTIGBKYUBSG-UHFFFAOYSA-N |
The XLogP value of -0.5 indicates that 2,3,4-Trimethoxy-6,8-dioxabicyclo[3.2.1]octane is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 46.2 Ų, 2,3,4-Trimethoxy-6,8-dioxabicyclo[3.2.1]octane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3,4-Trimethoxy-6,8-dioxabicyclo[3.2.1]octane has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of 2,3,4-Trimethoxy-6,8-dioxabicyclo[3.2.1]octane is 1397195-39-9.
The molecular formula of 2,3,4-Trimethoxy-6,8-dioxabicyclo[3.2.1]octane is C9H16O5.
The molecular weight of 2,3,4-Trimethoxy-6,8-dioxabicyclo[3.2.1]octane is 204.09978 g/mol.
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