Also known as: Daidzin 6''-o-acetate, 71385-83-6, 6-o-acetyldaidzin, 6"-o-acetyldaidzin, D36k493j05, [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

Molecular Formula

C₂₃H₂₂O₁₀

Molecular Weight

458.4 g/mol

InChI Key

ZMOZJTDOTOZVRT-DODNOZFWSA-N

FDA UNII

D36K493J05

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

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1

2.1.3 InChI Key

ZMOZJTDOTOZVRT-DODNOZFWSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)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=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

D36K493J05

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Daidzin 6''-o-acetate

2. 71385-83-6

3. 6-o-acetyldaidzin

4. 6"-o-acetyldaidzin

5. D36k493j05

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

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

8. Unii-d36k493j05

9. Dtxsid40991721

10. Chebi:133395

11. Hy-n4071

12. Zinc15657708

13. Akos030211060

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

15. Daidzein 7-(6-o-acetyl-beta-d-glucoside)

16. Cs-0030645

17. W-203601

18. Q27276030

19. Acetyl Daidzin (constituent Of Soy Isoflavones) [dsc]

20. 4h-1-benzopyran-4-one, 7-(6-o-acetyl-.beta.-d-glucopyranosyl)oxy-3-(4-hydroxyphenyl)-

21. ((2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yloxy)tetrahydro-2h-pyran-2-yl)methyl Acetate

22. 4h-1-benzopyran-4-one, 7-((6-o-acetyl-.beta.-d-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₂O₁₀
Molecular Weight	458.4 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	458.12129689 g/mol
Monoisotopic Mass	458.12129689 g/mol
Topological Polar Surface Area	152 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	746
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

6''-O-Acetyldaidzin

6''-O-Acetyldaidzin

ACCESS ALL DATA

Browse all information

CHEMISTRY

Discover Molecule Insights

Filters