68716-15-4 Purity
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Specification
The molecular formula is C17H20O10.
The molecular weight is 384.3 g/mol.
The IUPAC name is tetramethyl (1S,5S)-2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate.
The InChI is InChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h18-19H,5-7H2,1-4H3/t16-,17-/m0/s1.
The InChIKey is RTOPVTVAOFUQAH-IRXDYDNUSA-N.
The Canonical SMILES is COC(=O)C1=C(C2(CC(=C(C(C1)(C2)C(=O)OC)O)C(=O)OC)C(=O)OC)O.
The Isomeric SMILES is COC(=O)C1=C([C@@]2(CC(=C([C@](C1)(C2)C(=O)OC)O)C(=O)OC)C(=O)OC)O.
The XLogP3-AA is 0.6.
Tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate has 2 hydrogen bond donor counts.
Tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate has 10 hydrogen bond acceptor counts.
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