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157998-92-0 | 2H-Pyran-2-one, 5-(hydroxymethyl)-6-(2-hydroxy-1-methylpropyl)-4-methoxy- (9CI)
CAS No: 157998-92-0 Catalog No: AG001PVX MDL No:
Product Description
Catalog Number:
AG001PVX
Chemical Name:
2H-Pyran-2-one, 5-(hydroxymethyl)-6-(2-hydroxy-1-methylpropyl)-4-methoxy- (9CI)
CAS Number:
157998-92-0
Molecular Formula:
C11H16O5
Molecular Weight:
228.2417
IUPAC Name:
6-(3-hydroxybutan-2-yl)-5-(hydroxymethyl)-4-methoxypyran-2-one
InChI:
InChI=1S/C11H16O5/c1-6(7(2)13)11-8(5-12)9(15-3)4-10(14)16-11/h4,6-7,12-13H,5H2,1-3H3
InChI Key:
BSXCHPRMOOSCRM-UHFFFAOYSA-N
SMILES:
OCc1c(OC)cc(=O)oc1C(C(O)C)C
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.1g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
228.244g/mol
Monoisotopic Mass:
228.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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