5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-,(2S)- (80681-45-4)

The prim-O-Glucosylcimifugin, with cas registry number 80681-45-4, has the systematic name of (2S)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one. And it is also called 5H-furo[3,2-g][1]benzopyran-5-one, 7-[(β-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (2S)-.

Physical properties about this chemical are: (1)# of Rule of 5 Violations: 2; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 3.828; (5)ACD/KOC (pH 7.4): 3.828; (6)#H bond acceptors: 11; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 11; (9)Polar Surface Area: 164.37 Å²; (10)Index of Refraction: 1.648; (11)Molar Refractivity: 110.744 cm³; (12)Molar Volume: 304.489 cm³; (13)Polarizability: 43.902×10^-24cm³; (14)Surface Tension: 79.419 dyne/cm; (15)Enthalpy of Vaporization: 112.828 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CC(C)([C@@H]1Cc2c(cc3c(c2OC)c(=O)cc(o3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O1)O
(2)InChI: InChI=1/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
(3)InChIKey: XIUVHOSBSDYXRG-UVTAEQIVBA
(4)Std. InChI: InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
(5)Std. InChIKey: XIUVHOSBSDYXRG-UVTAEQIVSA-N