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864514-34-1 | 5-Hexenoic acid, 2-(benzoyloxy)-3-methoxy-5-methyl-, (2S,3R)-
CAS No: 864514-34-1 Catalog No: AG004N08 MDL No:
Product Description
Catalog Number:
AG004N08
Chemical Name:
5-Hexenoic acid, 2-(benzoyloxy)-3-methoxy-5-methyl-, (2S,3R)-
CAS Number:
864514-34-1
Molecular Formula:
C15H18O5
Molecular Weight:
278.3004
IUPAC Name:
(2S,3R)-2-benzoyloxy-3-methoxy-5-methylhex-5-enoic acid
InChI:
InChI=1S/C15H18O5/c1-10(2)9-12(19-3)13(14(16)17)20-15(18)11-7-5-4-6-8-11/h4-8,12-13H,1,9H2,2-3H3,(H,16,17)/t12-,13+/m1/s1
InChI Key:
KRTGBOCHSHYANV-OLZOCXBDSA-N
SMILES:
CO[C@@H]([C@@H](C(=O)O)OC(=O)c1ccccc1)CC(=C)C
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
278.115g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.304g/mol
Monoisotopic Mass:
278.115g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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