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(2R)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzoxolo[3,,2-g]chr

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摘 要: (2R)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzoxolo[3,,2-g]chromen-3-yl)acetyl]amino]propanoate,Canonical SMILES: CC1=C(C(=O)OC2=C1C=C3C4=C(CCCC4)OC3=C2)CC(=O)NC(C)C(=O)[O-],Isomeric SMILES: CC1=C(C(=O)OC2=C1C=C3C4=C(CCCC4)OC3=C2)CC(=O)N[C@H]
[Synonyms]

[Structure]
 (2R)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzoxolo[3,,2-g]chr

[ Properties Computed from Structure]
Molecular Weight382.3866 [g/mol]
Molecular FormulaC21H20NO6-
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count2
Exact Mass382.129062
MonoIsotopic Mass382.129062
Topological Polar Surface Area109
Heavy Atom Count28
Formal Charge-1
Complexity710
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzoxolo[3,
2-g]chromen-3-yl)acetyl]amino]propanoate
Canonical SMILES: CC1=C(C(=O)OC2=C1C=C3C4=C(CCCC4)OC3=C2)CC(=O)NC(C)C(=O)[O-]
Isomeric SMILES: CC1=C(C(=O)OC2=C1C=C3C4=C(CCCC4)OC3=C2)CC(=O)N[C@H](C)C(=O)[O-]
InChI: InChI=1/C21H21NO6/c1-10-13-7-15-12-5-3-4-6-16(12)27-18(15)9-17(13)28-21
(26)14(10)8-19(23)22-11(2)20(24)25/h7,9,11H,3-6,8H2,1-2H3,(H,22,23)(H,
24,25)/p-1/fC21H20NO6/h22H/q-1

 
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