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ethyl,(3R,,5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methylide

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摘 要: ethyl,(3R,,5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methylidene-4-,oxopyrrolidine-3-carboxylate,Canonical SMILES: CCOC(=O)C1C(=C)NC(=CC2=C(C(=CC=C2)OC)O)C1=O,Isomeric SMILES: CCOC(=O)[C@@H]1C(=C)N/C(=C\C2=C(C(=CC=C2)OC)O)/C1=O,InChI: InChI=1
[Synonyms]

[Structure]
 ethyl,(3R,,5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methylide

[ Properties Computed from Structure]
Molecular Weight303.30988 [g/mol]
Molecular FormulaC16H17NO5
XLogP1.7
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count45
Exact Mass303.110673
MonoIsotopic Mass303.110673
Topological Polar Surface Area84.9
Heavy Atom Count22
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(3R,
5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methylidene-4-
oxopyrrolidine-3-carboxylate
Canonical SMILES: CCOC(=O)C1C(=C)NC(=CC2=C(C(=CC=C2)OC)O)C1=O
Isomeric SMILES: CCOC(=O)[C@@H]1C(=C)N/C(=C\C2=C(C(=CC=C2)OC)O)/C1=O
InChI: InChI=1/C16H17NO5/c1-4-22-16(20)13-9(2)17-11(15(13)19)8-10-6-5-7-12(21-
3)14(10)18/h5-8,13,17-18H,2,4H2,1,3H3/b11-8-/t13-/m1/s1

 
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