b-D-Glucopyranoside,(2E,4S)-4-hydroxy-3,7-dimethyl-2,6-octadien-1-yl (100462-37-1)

The (2E,4S)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside, with cas registry number 100462-37-1, has the systematic name of (2R,3R,4S,5S,6R)-2-[(2E,4R)-4-hydroxy-3,7-dimethyl-octa-2,6-dienoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol. Besides this, it is also called β-D-glucopyranoside, (2E,4R)-4-hydroxy-3,7-dimethyl-2,6-octadien-1-yl.

Physical properties about this chemical are: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 12.471; (5)ACD/KOC (pH 7.4): 12.471; (6)#H bond acceptors: 7; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 12; (9)Polar Surface Area: 119.61 Å²; (10)Index of Refraction: 1.555; (11)Molar Refractivity: 84.473 cm³; (12)Molar Volume: 263.029 cm³; (13)Polarizability: 33.488×10^-24cm³; (14)Surface Tension: 56.983 dyne/cm; (15)Enthalpy of Vaporization: 97.293 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=CC[C@H](/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O)C
(2)InChI: InChI=1/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12-,13-,14+,15-,16-/m1/s1
(3)InChIKey: PBPYEEMQIFDGSQ-LABKNWELBD
(4)Std. InChI: InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12-,13-,14+,15-,16-/m1/s1
(5)Std. InChIKey: PBPYEEMQIFDGSQ-LABKNWELSA-N