Calycosin (20575-57-9)

The Calycosin, with CAS registry number 20575-57-9, belongs to the following product categories: (1)Iso-Flavones; (2)The group of Astralosides. It has the systematic name of 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one. And the chemical formula of this chemical is C₁₆H₁₂O₅.

Physical properties of Calycosin: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 38.9; (6)ACD/BCF (pH 7.4): 10.62; (7)ACD/KOC (pH 5.5): 473.67; (8)ACD/KOC (pH 7.4): 129.29; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 74.64 cm³; (15)Molar Volume: 200.1 cm³; (16)Polarizability: 29.59×10^-24cm³; (17)Surface Tension: 63.4 dyne/cm; (18)Enthalpy of Vaporization: 84.4 kJ/mol; (19)Vapour Pressure: 3.9E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,4-dihydroxyphenyl 3'-hydroxy-4-methoxybenzyl ketone and triethoxymethane. This reaction will need reagent piperidine and solvent dimethylformamide. The reaction time is 1 hour(s). The yield is about 62%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c3c(O/C=C/1c2ccc(OC)c(O)c2)cc(O)cc3
(2)InChI: InChI=1/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
(3)InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
(5)Std. InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYSA-N