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73566-30-0

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Basic Information
CAS No.: 73566-30-0
Name: 6''-O-ACETYLGENISTIN
Article Data: 1
Molecular Structure:
Molecular Structure of 73566-30-0 (6''-O-ACETYLGENISTIN)
Formula: C23H22O11
Molecular Weight: 474.421
Synonyms: 6''-O-Acetylgenistin;Genistin 6''-O-acetate;
Density: 1.569 g/cm3
Boiling Point: 772.1 °C at 760 mmHg
Flash Point: 268.4 °C
PSA: 176.12000
LogP: 0.62070
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Specification

The 6-O-Acetylgenistin, also known as 4H-1-Benzopyran-4-one, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-3-(4-hydroxyphenyl)-, is an organic compound with the formula C23H22O11. It belongs to the product category of Miscellaneous Natural Products. With the CAS registry number 73566-30-0, its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from light, heat and oxide.

Physical properties of 6-O-Acetylgenistin: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 1.29; (5)ACD/BCF (pH 5.5): 43.98; (6)ACD/BCF (pH 7.4): 2.77; (7)ACD/KOC (pH 5.5): 491.65; (8)ACD/KOC (pH 7.4): 30.96; (9)#H bond acceptors: 11; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Index of Refraction: 1.672; (13)Molar Refractivity: 113.18 cm3; (14)Molar Volume: 302.2 cm3; (15)Surface Tension: 79.5 dyne/cm; (16)Density: 1.569 g/cm3; (17)Flash Point: 268.4 °C; (18)Enthalpy of Vaporization: 117.91 kJ/mol; (19)Boiling Point: 772.1 °C at 760 mmHg; (20)Vapour Pressure: 4.42E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c4c(O)cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)C)cc4O/C=C3/c2ccc(O)cc2
(2)InChI: InChI=1/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
(3)InChIKey: DXWGBJJLEDQBKS-LDBVRRDLBQ