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145451-96-3 | 1H,3H-Pyrrolo[1,2-c]oxazole-7a(5H)-carboxylic acid, dihydro-7-hydroxy-6-methyl-1-(1-methylethyl)-5-oxo-, [1S-(1α,6α,7α,7aα)]- (9CI)
CAS No: 145451-96-3 Catalog No: AG001D23 MDL No:
Product Description
Catalog Number:
AG001D23
Chemical Name:
1H,3H-Pyrrolo[1,2-c]oxazole-7a(5H)-carboxylic acid, dihydro-7-hydroxy-6-methyl-1-(1-methylethyl)-5-oxo-, [1S-(1α,6α,7α,7aα)]- (9CI)
CAS Number:
145451-96-3
Molecular Formula:
C11H17NO5
Molecular Weight:
243.2564
IUPAC Name:
(1S,6R,7S,7aS)-7-hydroxy-6-methyl-5-oxo-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
InChI:
InChI=1S/C11H17NO5/c1-5(2)8-11(10(15)16)7(13)6(3)9(14)12(11)4-17-8/h5-8,13H,4H2,1-3H3,(H,15,16)/t6-,7+,8+,11+/m1/s1
InChI Key:
YOALNADCXVHACH-GLLZPBPUSA-N
SMILES:
CC([C@@H]1OCN2[C@@]1(C(=O)O)[C@@H](O)[C@H](C2=O)C)C
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
243.111g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
243.259g/mol
Monoisotopic Mass:
243.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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