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Home > Indoles and Oxindole > 113801-08-4
113801-08-4 | 1H-Isoindol-1-one, 2-hexyl-2,3-dihydro-6-hydroxy-3-methyl-, (S)- (9CI)
CAS No: 113801-08-4 Catalog No: AG0009PZ MDL No:
Product Description
Catalog Number:
AG0009PZ
Chemical Name:
1H-Isoindol-1-one, 2-hexyl-2,3-dihydro-6-hydroxy-3-methyl-, (S)- (9CI)
CAS Number:
113801-08-4
Molecular Formula:
C15H21NO2
Molecular Weight:
247.3327
IUPAC Name:
2-hexyl-6-hydroxy-3-methyl-3H-isoindol-1-one
InChI:
InChI=1S/C15H21NO2/c1-3-4-5-6-9-16-11(2)13-8-7-12(17)10-14(13)15(16)18/h7-8,10-11,17H,3-6,9H2,1-2H3
InChI Key:
AFLZIDNRXOONAC-UHFFFAOYSA-N
SMILES:
CCCCCCN1[C@@H](C)c2c(C1=O)cc(cc2)O
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.157g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.338g/mol
Monoisotopic Mass:
247.157g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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