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918159-31-6 | 5(4H)-Oxazolone, 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-
CAS No: 918159-31-6 Catalog No: AG0069A8 MDL No:
Product Description
Catalog Number:
AG0069A8
Chemical Name:
5(4H)-Oxazolone, 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-
CAS Number:
918159-31-6
Molecular Formula:
C13H15NO3
Molecular Weight:
233.2631
IUPAC Name:
2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one
InChI:
InChI=1S/C13H15NO3/c1-13(2)12(16)17-11(14-13)10(8-15)9-6-4-3-5-7-9/h3-7,10,15H,8H2,1-2H3
InChI Key:
WXYQBYZAHBLRQP-UHFFFAOYSA-N
SMILES:
OCC(C1=NC(C(=O)O1)(C)C)c1ccccc1
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.105g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
233.267g/mol
Monoisotopic Mass:
233.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| cis-(6RS,13RS)-3,3,10,10-Tetramethyl-6,13-diphenyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetraone and two of its precursors. | Acta crystallographica. Section C, Crystal structure communications 20060601 |
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