L-PICEIN

The Ethanone, 1-[4-(ß-D-glucopyranosyloxy)phenyl]-, with the CAS registry number 530-14-3, is also known as 4-Acetylphenyl β-D-glucopyranoside and 1-(4-(β-D-Glucopyranosyloxy)phenyl)ethan-1-one. It belongs to the product categories of Sugars, Carbohydrates & Glucosides; Carbohydrates & Derivatives. Its EINECS registry number is 208-473-7. This chemical's molecular formula is C₁₄H₁₈O₇ and molecular weight is 298.2885. What's more, its IUPAC name is called 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-. Its appearance is pale yellow solid. When you are dealing with this chemical, you should avoid contacting with skin and eyes. And do not breathe dust.

Physical properties about Ethanone, 1-[4-(ß-D-glucopyranosyloxy)phenyl]- are: (1)ACD/LogP: -0.97; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.97; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.05; (8)ACD/KOC (pH 7.4): 7.05; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 72.45 Å²; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 71.98 cm³; (15)Molar Volume: 208 cm³; (16)Surface Tension: 61.4 dyne/cm; (17)Density: 1.433 g/cm³; (18)Flash Point: 213.2 °C; (19)Enthalpy of Vaporization: 88.98 kJ/mol; (20)Boiling Point: 562.6 °C at 760 mmHg; (21)Vapour Pressure: 1.71E-13 mmHg at 25 °C; (22)Melting Point: 195 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c2ccc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cc2)C
(2) InChI: InChI=1/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
(3) InChIKey: GOZCEKPKECLKNO-RKQHYHRCBI