6''-O-Acetylgenistin

Synopsis, Chemistry

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Also known as: 73566-30-0, Tm9dkf05sx, 6"-o-acetylgenistin, 6'-o-acetylgenistin, Genistin 6''-o-acetate, 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-acetyl-.beta.-d-glucopyranoside

Molecular Formula

C₂₃H₂₂O₁₁

Molecular Weight

474.4 g/mol

InChI Key

DXWGBJJLEDQBKS-LDBVRRDLSA-N

FDA UNII

TM9DKF05SX

6''-O-acetylgenistin is a natural product found in Hibiscus syriacus, Glycine, and Glycine max with data available.

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17-,20-,21+,22-,23-/m1/s1

2.1.3 InChI Key

DXWGBJJLEDQBKS-LDBVRRDLSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O

2.1.5 Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

TM9DKF05SX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 73566-30-0

2. Tm9dkf05sx

3. 6"-o-acetylgenistin

4. 6'-o-acetylgenistin

5. Genistin 6''-o-acetate

6. 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-acetyl-.beta.-d-glucopyranoside

7. Unii-tm9dkf05sx

8. 6-o-acetyl Genistin

9. Dtxsid10994345

10. Hy-n4070

11. Zinc15657766

12. Akos030211064

13. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl Acetate

14. 4h-1-benzopyran-4-one, 7-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-3-(4-hydroxyphenyl)-

15. Cs-0030644

16. W-203678

17. Q27290020

18. Acetyl Genistin (constituent Of Soy Isoflavones) [dsc]

19. 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl 6-o-acetylhexopyranoside

20. ((2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yloxy)tetrahydro-2h-pyran-2-yl)methyl Acetate

21. 4h-1-benzopyran-4-one, 7-((6-o-acetyl-.beta.-d-glucopyranosyl)oxy)-5-hydroxy-3-(4-hydroxyphenyl)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₂O₁₁
Molecular Weight	474.4 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	474.11621151 g/mol
Monoisotopic Mass	474.11621151 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	777
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1