4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-6-b-D-glucopyranosyl-5,7-dihydroxy- (4261-42-1)

The Isoorientin, with the CAS registry number 4261-42-1, has the systematic name of (1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol. It belongs to the product category of Tetra-substituted Flavones. The molecular formula of the chemical is C₂₁H₂₀O₁₁.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): -0.36; (5)ACD/BCF (pH 5.5): 6.59; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 121.68; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 11; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 109.37 Å²; (13)Index of Refraction: 1.767; (14)Molar Refractivity: 105.58 cm³; (15)Molar Volume: 254.7 cm³; (16)Polarizability: 41.85×10^-24cm³; (17)Surface Tension: 109.4 dyne/cm; (18)Density: 1.759 g/cm³; (19)Flash Point: 303.2 °C; (20)Enthalpy of Vaporization: 130.45 kJ/mol; (21)Boiling Point: 856.7 °C at 760 mmHg; (22)Vapour Pressure: 2.9E-31 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\2c3c(O)c(c(O)cc3O/C(c1ccc(O)c(O)c1)=C/2)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
(2)InChI: InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
(3)InChIKey: ODBRNZZJSYPIDI-VJXVFPJBBJ