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AIDS210316,AIDS-210316,Nonanoic acid, (2R,3S)-2-(3,4-dihydroxyphenyl)-

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摘 要:AIDS210316,AIDS-210316,Nonanoic 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] nonanoate,Canonical SMILES: CCCCCCCCC(=O)OC1CC2=C(C=C(C=C2OC1C3=CC
[Synonyms]
AIDS210316
AIDS-210316
Nonanoic acid, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester

[Structure]
AIDS210316,AIDS-210316,Nonanoic acid, (2R,3S)-2-(3,4-dihydroxyphenyl)-

[ Properties Computed from Structure]
Molecular Weight430.4908 [g/mol]
Molecular FormulaC24H30O7
XLogP4.4
H-Bond Donor4
H-Bond Acceptor7
Rotatable Bond Count10
Tautomer Count90
Exact Mass430.199153
MonoIsotopic Mass430.199153
Topological Polar Surface Area117
Heavy Atom Count31
Formal Charge0
Complexity556
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] nonanoate
Canonical SMILES: CCCCCCCCC(=O)OC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O
Isomeric SMILES: CCCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI: InChI=1/C24H30O7/c1-2-3-4-5-6-7-8-23(29)30-22-14-17-19(27)12-16(25)13-21
(17)31-24(22)15-9-10-18(26)20(28)11-15/h9-13,22,24-28H,2-8,14H2,
1H3/t22-,24+/m0/s1

 
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