7,2'-dihydroxy-3',4'-dimethoxyisoflavane-7-O-glucoside

: Iupac Name：(2S,3R,4S,5S,6R)-2-[[3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; CAS No.: 94367-43-8; Molecular Weight：464.467; Modify Date.: 2023-02-10 23:34

1. Names and Identifiers

: 1.1 Name; 7,2'-dihydroxy-3',4'-dimethoxyisoflavane-7-O-glucoside; 1.2 Synonyms; (2S,3R,4S,5S,6R)-2-((3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (2S,3R,4S,5S,6R)-2-[[3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2???Dihydroxy-3???4???dimethoxyisoflavan-7-O-??-D-glucopyranoside 3-(2-Hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl Β-D-glucopyranoside 3,4-Dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl beta-D-glucopyranoside 7,2’-dihydroxy-3’,4’-dimethoxyisoflavane-7-O-glucoside 7,2'-Dihydroxy-3',4'-dimethoxyisoflavan-7-O-Beta-D-glucopyranoside 7-Ddifg Isomucronulatol 7-O-Glucoside Β-D-Glucopyranoside, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl; View all

1.6 Inchi: InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12?,17-,19-,20+,21-,23-/m1/s1

1.8 Canonical Smiles: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O)OC

1.9 Isomers Smiles: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC

2. Properties

3. MSDS

no data available

no data available

4. Other Information

4.0 Mesh Entry Terms: 7,2'-dihydroxy-3',4'-dimethoxy-isoflavane-7-O-glucoside

5. Computational chemical data

Molecular Weight: 464.467g/mol
Molecular Formula: C₂₃H₂₈O₁₀
Compound Is Canonicalized: True
XLogP3-AA: 1.1
Exact Mass: 464.16824709
Monoisotopic Mass: 464.16824709
Complexity: 622
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 5
Hydrogen Bond Acceptor Count: 10
Topological Polar Surface Area: 147
Heavy Atom Count: 33
Defined Atom Stereocenter Count: 5
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADRSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNyKGMRqieCOlwBUPuAfA4PwOoAABCAAIQABAAAIQABCAAAAAAAAAAA==

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