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127676-66-8 | D-arabino-Hexononitrile, 2,5-anhydro-3-deoxy-, 4,6-dibenzoate (9CI)
CAS No: 127676-66-8 Catalog No: AG000XAD MDL No:
Product Description
Catalog Number:
AG000XAD
Chemical Name:
D-arabino-Hexononitrile, 2,5-anhydro-3-deoxy-, 4,6-dibenzoate (9CI)
CAS Number:
127676-66-8
Molecular Formula:
C20H17NO5
Molecular Weight:
351.3527
IUPAC Name:
[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
InChI:
InChI=1S/C20H17NO5/c21-12-16-11-17(26-20(23)15-9-5-2-6-10-15)18(25-16)13-24-19(22)14-7-3-1-4-8-14/h1-10,16-18H,11,13H2/t16-,17-,18+/m0/s1
InChI Key:
SNYLJLLCAXQRJF-OKZBNKHCSA-N
SMILES:
N#C[C@H]1O[C@@H]([C@H](C1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
351.111g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.358g/mol
Monoisotopic Mass:
351.111g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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