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158817-45-9 | 1,3-Dioxane-4-carboxylic acid, 2-methyl-, (2S-cis)- (9CI)
CAS No: 158817-45-9 Catalog No: AG001QW7 MDL No:
Product Description
Catalog Number:
AG001QW7
Chemical Name:
1,3-Dioxane-4-carboxylic acid, 2-methyl-, (2S-cis)- (9CI)
CAS Number:
158817-45-9
Molecular Formula:
C6H10O4
Molecular Weight:
146.1412
IUPAC Name:
(2S,4S)-2-methyl-1,3-dioxane-4-carboxylic acid
InChI:
InChI=1S/C6H10O4/c1-4-9-3-2-5(10-4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/t4-,5-/m0/s1
InChI Key:
AGUWJLDAYXVSBT-WHFBIAKZSA-N
SMILES:
C[C@H]1OCC[C@H](O1)C(=O)O
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
146.058g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
146.142g/mol
Monoisotopic Mass:
146.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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