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202846-95-5

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Basic Information
CAS No.: 202846-95-5
Name: 8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone
Molecular Structure:
Molecular Structure of 202846-95-5 (8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone)
Formula: C21H22O9
Molecular Weight: 418.39
Synonyms: 4H-1-Benzopyran-4-one, 8-hydroxy-3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-;8-Hydroxy-3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one;
Density: 1.371 g/cm3
Boiling Point: 630.214 °C at 760 mmHg
Flash Point: 220.79 °C
PSA: 105.82000
LogP: 3.21720
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Specification

The 8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone, with the CAS registry number 202846-95-5, is also known as 4H-1-Benzopyran-4-one, 8-hydroxy-3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-. This chemical's molecular formula is C21H22O9 and molecular weight is 418.39. What's more, its systematic name is 8-Hydroxy-3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Physical properties of 8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone are: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.342; (4)ACD/LogD (pH 7.4): 1.288; (5)ACD/BCF (pH 5.5): 6.165; (6)ACD/BCF (pH 7.4): 5.444; (7)ACD/KOC (pH 5.5): 127.897; (8)ACD/KOC (pH 7.4): 112.944; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 101.91 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 104.34 cm3; (15)Molar Volume: 305.115 cm3; (16)Polarizability: 41.364×10-24 cm3; (17)Surface Tension: 57.647 dyne/cm; (18)Density: 1.371 g/cm3; (19)Flash Point: 220.79 °C; (20)Enthalpy of Vaporization: 96.622 kJ/mol; (21)Boiling Point: 630.214 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(cc(c1OC)OC)c2c(c(=O)c3c(cc(c(c3o2)O)OC)OC)OC
(2)InChI: InChI=1S/C21H22O9/c1-24-11-9-12(25-2)16(22)20-15(11)17(23)21(29-6)18(30-20)10-7-13(26-3)19(28-5)14(8-10)27-4/h7-9,22H,1-6H3
(3)InChIKey: VZZSHWGQMLXLPF-UHFFFAOYSA-N