TL;DR: Methyl (E)-3-((1S,3R)-3-(((1S)-3-((E,2S)-2,5-dihydroxypent-3-enyl)-2-methyl-4-oxo-1-cyclopent-2-enyl]oxycarbonyl)-2,2-dimethyl-cyclopropyl)-2-methylprop-2-enoate (CAS 131484-70-3) is a chemical compound with molecular formula C22H30O7 and molecular weight 406.19916 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
cis-[(1S)-3-[(E,2S)-2,5-dihydroxypent-3-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
Also Known As: Methyl (E)-3-((1S,3R)-3-(((1S)-3-((E,2S)-2,5-dihydroxypent-3-enyl)-2-methyl-4-oxo-1-cyclopent-2-enyl]oxycarbonyl)-2,2-dimethyl-cyclopropyl)-2-methylprop-2-enoate, [(1S)-3-[(E,2S)-2,5-dihydroxypent-3-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.19916 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 110.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 406.19916 Da |
| Heavy Atoms | 29 |
| Complexity | 772.0 |
| SMILES | CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C[C@@H](/C=C/CO)O |
| InChIKey | ZERZDNLKCWKBGT-VCXPSLFISA-N |
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl (E)-3-((1S,3R)-3-(((1S)-3-((E,2S)-2,5-dihydroxypent-3-enyl)-2-methyl-4-oxo-1-cyclopent-2-enyl]oxycarbonyl)-2,2-dimethyl-cyclopropyl)-2-methylprop-2-enoate. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl (E)-3-((1S,3R)-3-(((1S)-3-((E,2S)-2,5-dihydroxypent-3-enyl)-2-methyl-4-oxo-1-cyclopent-2-enyl]oxycarbonyl)-2,2-dimethyl-cyclopropyl)-2-methylprop-2-enoate. Following Lipinski's Rule of Five, Methyl (E)-3-((1S,3R)-3-(((1S)-3-((E,2S)-2,5-dihydroxypent-3-enyl)-2-methyl-4-oxo-1-cyclopent-2-enyl]oxycarbonyl)-2,2-dimethyl-cyclopropyl)-2-methylprop-2-enoate has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of Methyl (E)-3-((1S,3R)-3-(((1S)-3-((E,2S)-2,5-dihydroxypent-3-enyl)-2-methyl-4-oxo-1-cyclopent-2-enyl]oxycarbonyl)-2,2-dimethyl-cyclopropyl)-2-methylprop-2-enoate is 131484-70-3.
The molecular formula of Methyl (E)-3-((1S,3R)-3-(((1S)-3-((E,2S)-2,5-dihydroxypent-3-enyl)-2-methyl-4-oxo-1-cyclopent-2-enyl]oxycarbonyl)-2,2-dimethyl-cyclopropyl)-2-methylprop-2-enoate is C22H30O7.
The molecular weight of Methyl (E)-3-((1S,3R)-3-(((1S)-3-((E,2S)-2,5-dihydroxypent-3-enyl)-2-methyl-4-oxo-1-cyclopent-2-enyl]oxycarbonyl)-2,2-dimethyl-cyclopropyl)-2-methylprop-2-enoate is 406.19916 g/mol.
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