8-O-acetyl shanzhiside methyl ester (57420-46-9)

The 8-O-Acetylshanzhiside methyl ester with the CAS number 57420-46-9 is also called Barlerin. The systematic name is methyl (1S,4aS,5R,7S,7aS)-7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate. Its molecular formula is C₁₉H₂₈O₁₂.

The properties of the 8-O-Acetylshanzhiside methyl ester are: (1)ACD/LogP: -2.76; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.76; (4)ACD/LogD (pH 7.4): -2.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 126.44 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 99.99 cm³; (15)Molar Volume: 294.8 cm³; (16)Polarizability: 39.64×10^-24cm³; (17)Surface Tension: 72.9 dyne/cm; (18)Enthalpy of Vaporization: 107.42 kJ/mol; (19)Vapour Pressure: 9.42×10^-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@]2(C)C[C@@H](O)[C@@H]3C(/C(=O)OC)=C\O[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]23)C
(2)InChI: InChI=1/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
(3)InChIKey: ARFRZOLTIRQFCI-NGQYDJQZBC