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125971-94-0 | 1,3-Dioxane-4-acetic acid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
CAS No: 125971-94-0 Catalog No: AG000QLY MDL No:MFCD03093958
Product Description
Catalog Number:
AG000QLY
Chemical Name:
1,3-Dioxane-4-acetic acid, 6-(cyanomethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
CAS Number:
125971-94-0
Molecular Formula:
C14H23NO4
Molecular Weight:
269.3367
MDL Number:
MFCD03093958
IUPAC Name:
tert-butyl 2-[(4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
InChI:
InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m1/s1
InChI Key:
DPNRMEJBKMQHMC-GHMZBOCLSA-N
SMILES:
N#CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
269.163g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.341g/mol
Monoisotopic Mass:
269.163g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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