TL;DR: 1,7-Dioxadispiro(4.0.4.2)dodeca-2,8-diene-11,12-dicarboxylic acid, 2,8-bis(4-methylphenyl)-3,9-dibromo-4,10-dioxo-, dimethyl ester, (5-alpha,6-alpha,11-alpha,12-alpha)- (CAS 142273-66-3) is a chemical compound with molecular formula C28H22Br2O8 and molecular weight 643.96814 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
dimethyl 2,9-dibromo-3,8-bis(4-methylphenyl)-1,10-dioxo-4,7-dioxadispiro[4.0.46.25]dodeca-2,8-diene-11,12-dicarboxylate
Also Known As: 1,7-Dioxadispiro(4.0.4.2)dodeca-2,8-diene-11,12-dicarboxylic acid, 2,8-bis(4-methylphenyl)-3,9-dibromo-4,10-dioxo-, dimethyl ester, (5-alpha,6-alpha,11-alpha,12-alpha)-, dimethyl 2,9-dibromo-3,8-bis(4-methylphenyl)-1,10-dioxo-4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-2,8-diene-11,12-dicarboxylate, Dimethyl 3,9-dibromo-2,8-bis(4-methylphenyl)-4,10-dioxo-1,7-dioxadispiro[4.0.4~6~.2~5~]dodeca-2,8-diene-11,12-dicarboxylate, BRN 5841981
| Molecular Formula | C28H22Br2O8 |
| Molecular Weight | 643.96814 g/mol |
| XLogP | 4.9 |
| Topological Polar Surface Area (TPSA) | 105.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 643.96814 Da |
| Heavy Atoms | 38 |
| Complexity | 1040.0 |
| SMILES | CC1=CC=C(C=C1)C2=C(C(=O)C3(O2)C(C(C34C(=O)C(=C(O4)C5=CC=C(C=C5)C)Br)C(=O)OC)C(=O)OC)Br |
| InChIKey | XKCFLLMJRCIAHP-UHFFFAOYSA-N |
The XLogP value of 4.9 indicates that 1,7-Dioxadispiro(4.0.4.2)dodeca-2,8-diene-11,12-dicarboxylic acid, 2,8-bis(4-methylphenyl)-3,9-dibromo-4,10-dioxo-, dimethyl ester, (5-alpha,6-alpha,11-alpha,12-alpha)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,7-Dioxadispiro(4.0.4.2)dodeca-2,8-diene-11,12-dicarboxylic acid, 2,8-bis(4-methylphenyl)-3,9-dibromo-4,10-dioxo-, dimethyl ester, (5-alpha,6-alpha,11-alpha,12-alpha)-. Following Lipinski's Rule of Five, 1,7-Dioxadispiro(4.0.4.2)dodeca-2,8-diene-11,12-dicarboxylic acid, 2,8-bis(4-methylphenyl)-3,9-dibromo-4,10-dioxo-, dimethyl ester, (5-alpha,6-alpha,11-alpha,12-alpha)- has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 1,7-Dioxadispiro(4.0.4.2)dodeca-2,8-diene-11,12-dicarboxylic acid, 2,8-bis(4-methylphenyl)-3,9-dibromo-4,10-dioxo-, dimethyl ester, (5-alpha,6-alpha,11-alpha,12-alpha)- is 142273-66-3.
The molecular formula of 1,7-Dioxadispiro(4.0.4.2)dodeca-2,8-diene-11,12-dicarboxylic acid, 2,8-bis(4-methylphenyl)-3,9-dibromo-4,10-dioxo-, dimethyl ester, (5-alpha,6-alpha,11-alpha,12-alpha)- is C28H22Br2O8.
The molecular weight of 1,7-Dioxadispiro(4.0.4.2)dodeca-2,8-diene-11,12-dicarboxylic acid, 2,8-bis(4-methylphenyl)-3,9-dibromo-4,10-dioxo-, dimethyl ester, (5-alpha,6-alpha,11-alpha,12-alpha)- is 643.96814 g/mol.
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