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AIDS210315,AIDS-210315,Octanoic acid, (2R,3S)-2-(3,4-dihydroxyphenyl)-

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摘 要:AIDS210315,AIDS-210315,Octanoic acid, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] octanoate,Canonical SMILES: CCCCCCCC(=O)OC1CC2=C(C=C(C=C2OC1C3=CC(
[Synonyms]
AIDS210315
AIDS-210315
Octanoic acid, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester

[Structure]
AIDS210315,AIDS-210315,Octanoic acid, (2R,3S)-2-(3,4-dihydroxyphenyl)-

[ Properties Computed from Structure]
Molecular Weight416.46422 [g/mol]
Molecular FormulaC23H28O7
XLogP3.9
H-Bond Donor4
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count90
Exact Mass416.183503
MonoIsotopic Mass416.183503
Topological Polar Surface Area117
Heavy Atom Count30
Formal Charge0
Complexity542
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: [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] octanoate
Canonical SMILES: CCCCCCCC(=O)OC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O
Isomeric SMILES: CCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI: InChI=1/C23H28O7/c1-2-3-4-5-6-7-22(28)29-21-13-16-18(26)11-15(24)12-20
(16)30-23(21)14-8-9-17(25)19(27)10-14/h8-12,21,23-27H,2-7,13H2,1H3/t21-,
23+/m0/s1

 
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