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Kaempferol 3-neohesperidoside

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Name

Kaempferol 3-neohesperidoside

EINECS
CAS No. 32602-81-6 Density 1.762 g/cm3
Solubility Melting Point
Formula C27H30O15 Boiling Point 945.524 °C at 760 mmHg
Molecular Weight 594.5181 Flash Point 314.069 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 32602-81-6 (Kaempferol 3-neohesperidoside) Hazard Symbols
Synonyms

4H-1-benzopyran-4-one, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-;

 

Kaempferol 3-neohesperidoside Specification

The Kaempferol 3-neohesperidoside, with the CAS registry number 32602-81-6, is also known as 4H-1-Benzopyran-4-one, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-. This chemical's molecular formula is C27H30O15 and molecular weight is 594.5181. Its systematic name is called 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside.

Physical properties of Kaempferol 3-neohesperidoside: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 51; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 552; (8)ACD/KOC (pH 7.4): 21; (9)#H bond acceptors: 15; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 15; (12)Index of Refraction: 1.744; (13)Molar Refractivity: 136.643 cm3; (14)Molar Volume: 337.436 cm3; (15)Surface Tension: 114.019 dyne/cm; (16)Density: 1.762 g/cm3; (17)Flash Point: 314.069 °C; (18)Enthalpy of Vaporization: 144.155 kJ/mol; (19)Boiling Point: 945.524 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1)C=5Oc2cc(O)cc(O)c2C(=O)C=5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O
(2)InChI: InChI=1/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
(3)InChIKey: OHOBPOYHROOXEI-JWMUNMLDBQ

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