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2-methoxyethyl,(4S,4aR)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-t

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摘 要: 2-methoxyethyl,(4S,4aR)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,,4,4a,6-tetrahydroquinoline-3-carboxylate,Canonical SMILES: CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC(=C(C(=C3)Br)O)OC)C(=O)OCCOC,Isomeric SMILES: CC1=C([C@@H]([C@H]2C(=
[Synonyms]

[Structure]
 2-methoxyethyl,(4S,4aR)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-t

[ Properties Computed from Structure]
Molecular Weight494.37552 [g/mol]
Molecular FormulaC23H28BrNO6
XLogP2.5
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count39
Exact Mass493.11
MonoIsotopic Mass493.11
Topological Polar Surface Area94.1
Heavy Atom Count31
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-methoxyethyl
(4S,4aR)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,
4,4a,6-tetrahydroquinoline-3-carboxylate
Canonical SMILES: CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC(=C(C(=C3)Br)O)OC)C(=O)OCCOC
Isomeric SMILES: CC1=C([C@@H]([C@H]2C(=O)CC(C=C2N1)(C)C)C3=CC(=C(C(=C3)Br)O)OC)C(=O)OCCOC
InChI: InChI=1/C23H28BrNO6/c1-12-18(22(28)31-7-6-29-4)19(13-8-14(24)21(27)17(9-
13)30-5)20-15(25-12)10-23(2,3)11-16(20)26/h8-10,19-20,25,27H,6-7,11H2,
1-5H3/t19-,20+/m0/s1

 
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