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827623-60-9 | Heptanoic acid, 2,3-bis(benzoyloxy)-, ethyl ester, (2R,3S)-
CAS No: 827623-60-9 Catalog No: AG0056KE MDL No:
Product Description
Catalog Number:
AG0056KE
Chemical Name:
Heptanoic acid, 2,3-bis(benzoyloxy)-, ethyl ester, (2R,3S)-
CAS Number:
827623-60-9
Molecular Formula:
C23H26O6
Molecular Weight:
398.4489
IUPAC Name:
[(2R,3S)-2-benzoyloxy-1-ethoxy-1-oxoheptan-3-yl] benzoate
InChI:
InChI=1S/C23H26O6/c1-3-5-16-19(28-21(24)17-12-8-6-9-13-17)20(23(26)27-4-2)29-22(25)18-14-10-7-11-15-18/h6-15,19-20H,3-5,16H2,1-2H3/t19-,20+/m0/s1
InChI Key:
WQUHBMZODOSWTJ-VQTJNVASSA-N
SMILES:
CCCC[C@@H]([C@H](C(=O)OCC)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
398.173g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.455g/mol
Monoisotopic Mass:
398.173g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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