methysticin (20697-20-5)

The Methysticin, with the CAS registry number 20697-20-5, is also known as 5,6-Dihydro-4-methoxy-6-(3,4-(methylenedioxy)styryl)-2H-pyran-2-one. This chemical's molecular formula is C₁₅H₁₄O₅ and molecular weight is 274.27. Its systematic name is called (6R)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one.

Physical properties of Methysticin: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 14.03; (6)ACD/BCF (pH 7.4): 14.03; (7)ACD/KOC (pH 5.5): 230.45; (8)ACD/KOC (pH 7.4): 230.45; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 70.98 cm³; (14)Molar Volume: 208.2 cm³; (15)Surface Tension: 51.4 dyne/cm; (16)Density: 1.31 g/cm³; (17)Flash Point: 224 °C; (18)Enthalpy of Vaporization: 76.42 kJ/mol; (19)Boiling Point: 496.5 °C at 760 mmHg; (20)Vapour Pressure: 5.39E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\3O[C@@H](/C=C/c1ccc2OCOc2c1)CC(/OC)=C/3
(2)InChI: InChI=1/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1
(3)InChIKey: GTEXBOVBADJOQH-FWEMWIAWBD
(4)Std. InChI: InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1
(5)Std. InChIKey: GTEXBOVBADJOQH-FWEMWIAWSA-N