CAS No.3682-02-8,Isohemiphloin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3682-02-8
Name:	Isohemiphloin

Formula:	C₂₁H₂₂O₁₀
Molecular Weight:	434.3934
Synonyms:	4H-1-Benzopyran-4-one,8-a-Dglucopyranosyl- 2,3-dihydro-5,7-dihydroxy-2- (4-hydroxyphenyl)-,(2S)-;
Density:	1.639 g/cm³
Boiling Point:	785.235 °C at 760 mmHg
Flash Point:	278.475 °C
PSA:	177.14000
LogP:	0.02480

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Specification

The Isohemiphloin, with the CAS registry number 3682-02-8, is also known as 8-Glucopyranosyl-4',5,7-trihydroxyflavanone. This chemical's molecular formula is C₂₁H₂₂O₁₀ and molecular weight is 434.3934. Its systematic name is called (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one.

Physical properties of Isohemiphloin: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.737; (4)ACD/LogD (pH 7.4): 0.068; (5)ACD/BCF (pH 5.5): 2.117; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 58.795; (8)ACD/KOC (pH 7.4): 12.589; (9)#H bond acceptors: 10; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.715; (13)Molar Refractivity: 104.107 cm³; (14)Molar Volume: 265.056 cm³; (15)Surface Tension: 92.888 dyne/cm; (16)Density: 1.639 g/cm³; (17)Flash Point: 278.475 °C; (18)Enthalpy of Vaporization: 119.821 kJ/mol; (19)Boiling Point: 785.235 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1[C@@H]2CC(=O)c3c(cc(c(c3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
(2)InChI: InChI=1/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1
(3)InChIKey: VPQWOQSQAVBHEV-VHLXACGYBC