beta-D-Glucopyranoside, 6a,12a-dihydro-6H-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-yl, (6aR-cis)-

The Trifolirhizin, with the cas registry number 6807-83-6, belongs to the product categorie of Miscellaneous Natural Products.

The physical properties of this chemical are as below: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 10; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 92.3; (7)Index of Refraction: 1.68; (8)Molar Refractivity: 106.15 cm³; (9)Molar Volume: 280.6 cm³; (10)Polarizability: 42.08×10^-24 cm³; (11)Surface Tension: 76.5 dyne/cm; (12)Density: 1.59 g/cm³; (13)Flash Point: 352.2 °C; (14)Enthalpy of Vaporization: 101.88 kJ/mol; (15)Boiling Point: 658.7 °C at 760 mmHg; (16)Vapour Pressure: 2.99E-18 mmHg at 25°C; (17)Exact Mass: 446.121297; (18)MonoIsotopic Mass: 446.121297; (19)Topological Polar Surface Area: 136; (20)Heavy Atom Count: 32; (21)Complexity: 679.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
(2)Isomeric SMILES: C1C2C(C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6
(3)InChI: InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12?,17-,18-,19+,20-,21?,22-/m1/s1
(4)InChIKey: VGSYCWGXBYZLLE-NMUVQDPCSA-N