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154934-13-1 | Thieno[3,4-b]-1,4-dioxin-5,7-dicarboxylic acid, 2,3-dihydro-, 5,7-diethyl ester
CAS No: 154934-13-1 Catalog No: AG001NH8 MDL No:
Product Description
Catalog Number:
AG001NH8
Chemical Name:
Thieno[3,4-b]-1,4-dioxin-5,7-dicarboxylic acid, 2,3-dihydro-, 5,7-diethyl ester
CAS Number:
154934-13-1
Molecular Formula:
C12H14O6S
Molecular Weight:
286.3010
IUPAC Name:
diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
InChI:
InChI=1S/C12H14O6S/c1-3-15-11(13)9-7-8(18-6-5-17-7)10(19-9)12(14)16-4-2/h3-6H2,1-2H3
InChI Key:
BLYQDJZMMFOERZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1sc(c2c1OCCO2)C(=O)OCC
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.051g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
286.298g/mol
Monoisotopic Mass:
286.051g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
99.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Diethyl 2,3-dihydro-thieno[3,4-b]-1,4-dioxine-5,7-dicarboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20080201 |
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