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123434-22-0 | Butanoic acid, 4-(acetyloxy)-3-hydroxy-2-methylene-, methyl ester, (3S)-
CAS No: 123434-22-0 Catalog No: AG000KKL MDL No:
Product Description
Catalog Number:
AG000KKL
Chemical Name:
Butanoic acid, 4-(acetyloxy)-3-hydroxy-2-methylene-, methyl ester, (3S)-
CAS Number:
123434-22-0
Molecular Formula:
C8H12O5
Molecular Weight:
188.1779
IUPAC Name:
methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
InChI:
InChI=1S/C8H12O5/c1-5(8(11)12-3)7(10)4-13-6(2)9/h7,10H,1,4H2,2-3H3/t7-/m1/s1
InChI Key:
LEQYHYVOWMYCNI-SSDOTTSWSA-N
SMILES:
COC(=O)C(=C)[C@@H](COC(=O)C)O
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
188.068g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.179g/mol
Monoisotopic Mass:
188.068g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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