Myricitrin

The IUPAC name of 4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- is 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one. With the CAS registry number 17912-87-7, it is also named as Myricitrin. The product's categories are Flavanols; Nutritional Ingredients. Besides, it can be isolated from the root bark of Myrica cerifera and in Chrysobalanus icaco. In addition, its molecular formula is C₂₁H₂₀O₁₂ and molecular weight is 464.38. This chemical is used by several beetle species in their communication system.

The other characteristics of 4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- can be summarized as: (1)EINECS: 241-856-7; (2)ACD/LogP: 1.98; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 1.9; (5)ACD/LogD (pH 7.4): 0.43; (6)ACD/BCF (pH 5.5): 15.51; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 233.82; (9)ACD/KOC (pH 7.4): 7.99; (10)#H bond acceptors: 12; (11)#H bond donors: 8; (12)#Freely Rotating Bonds: 11; (13)Polar Surface Area: 118.6 Å²; (14)Index of Refraction: 1.805; (15)Molar Refractivity: 105.97 cm³; (16)Molar Volume: 246.7 cm³; (17)Polarizability: 42.01×10^-24cm³; (18)Surface Tension: 134.7 dyne/cm; (19)Density: 1.88 g/cm³; (20)Flash Point: 315.6 °C; (21)Enthalpy of Vaporization: 136.54 kJ/mol; (22)Boiling Point: 896.6 °C at 760 mmHg; (23)Vapour Pressure: 1.44E-34 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2C(\O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)=C(/Oc3cc(O)cc(O)c23)c4cc(O)c(O)c(O)c4
(2)InChI: InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
(3)InChIKey: DCYOADKBABEMIQ-OWMUPTOHBB