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86980-84-9 | Pyrrolo[1,2-b]isoxazole, 2-(3,4-dimethoxyphenyl)hexahydro-, cis-
CAS No: 86980-84-9 Catalog No: AG004HDZ MDL No:
Product Description
Catalog Number:
AG004HDZ
Chemical Name:
Pyrrolo[1,2-b]isoxazole, 2-(3,4-dimethoxyphenyl)hexahydro-, cis-
CAS Number:
86980-84-9
Molecular Formula:
C14H19NO3
Molecular Weight:
249.3056
IUPAC Name:
(2S,3aR)-2-(3,4-dimethoxyphenyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
InChI:
InChI=1S/C14H19NO3/c1-16-12-6-5-10(8-14(12)17-2)13-9-11-4-3-7-15(11)18-13/h5-6,8,11,13H,3-4,7,9H2,1-2H3/t11-,13+/m1/s1
InChI Key:
LWDQPCWQFXDEJL-YPMHNXCESA-N
SMILES:
COc1cc(ccc1OC)[C@H]1ON2[C@@H](C1)CCC2
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
249.136g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.31g/mol
Monoisotopic Mass:
249.136g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
30.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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