CAS No.572-31-6,(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chroman-4-one Suppliers

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Molecular Structure:
CAS No.:	572-31-6
Name:	(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chroman-4-one

Formula:	C₂₁H₂₂O₁₀
Molecular Weight:	434.4
Synonyms:	3-((6-Deoxy-α-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one (2R-trans)-;Astilbin;Engelitin;Engeletin;
EINECS:	300-009-2
Density:	1.66 g/cm³
Melting Point:	176-177oC
Boiling Point:	763.4 °C at 760 mmHg
Flash Point:	270.6 °C
PSA:	186.37000
LogP:	-0.69510

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Specification

The 4H-1-Benzopyran-4-one,3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-,(2R,3R)-, with the CAS registry number 572-31-6, is also known as 3-((6-Deoxy-α-L-mannopyranosyl)oxy)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one (2R-trans)-. This chemical's molecular formula is C₂₁H₂₂O₁₀ and molecular weight is 434.39. What's more, its IUPAC name is (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Physical properties of 4H-1-Benzopyran-4-one,3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-,(2R,3R)- are: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.56; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 298.65; (6)ACD/BCF (pH 7.4): 92.64; (7)ACD/KOC (pH 5.5): 2041.77; (8)ACD/KOC (pH 7.4): 633.37; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 100.14 Å²; (13)Index of Refraction: 1.721; (14)Molar Refractivity: 103.42 cm³; (15)Molar Volume: 261.3 cm³; (16)Polarizability: 40.99×10^-24cm³; (17)Surface Tension: 99.8 dyne/cm; (18)Density: 1.66 g/cm³; (19)Flash Point: 270.6 °C; (20)Enthalpy of Vaporization: 116.64 kJ/mol; (21)Boiling Point: 763.4 °C at 760 mmHg; (22)Vapour Pressure: 1.69E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c4c(O)cc(O)cc4O[C@H](c1ccc(O)cc1)[C@H]3O[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)
(2)Std. InChI: InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1
(3)Std. InChIKey: VQUPQWGKORWZII-WDPYGAQVSA-N