4H-1-Benzopyran-4-one,6-b-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)- (29702-25-8)

The Isovitexin, with the CAS registry number 29702-25-8, is also known as (1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol. It belongs to the product category of Tetra-substituted Flavones. This chemical's molecular formula is C₂₁H₂₀O₁₀ and formula weight is 432.38. What's more, its IUPAC name is called 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Physical properties of Isovitexin: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): -0.65; (5)ACD/BCF (pH 5.5): 3.61; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 77.33; (8)ACD/KOC (pH 7.4): 1.4; (9)#H bond acceptors: 10; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.743; (13)Molar Refractivity: 103.7 cm³; (14)Molar Volume: 256.3 cm³; (15)Surface Tension: 99 dyne/cm; (16)Density: 1.686 g/cm³; (17)Melting Point: 220-221 °C; (18)Flash Point: 287.1 °C; (19)Enthalpy of Vaporization: 123.01 kJ/mol; (20)Boiling Point: 807 °C at 760 mmHg; (21)Vapour Pressure: 1.68E-27 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O
(2)Isomeric SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
(3)InChI: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
(4)InChIKey: MYXNWGACZJSMBT-VJXVFPJBSA-N