CAS No.20831-76-9,Gentiopicroside Suppliers

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Basic Information

Molecular Structure:
CAS No.:	20831-76-9
Name:	Gentiopicroside
Article Data:	2

Formula:	C₁₆H₂₀O₉
Molecular Weight:	356.329
Synonyms:	1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-6-(b-D-glucopyranosyloxy)-5,6-dihydro-,(5R-trans)-;Gentiopicrin (6CI);Gentiopicroside (7CI,8CI);NSC 606402;1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-6-(b-D-glucopyranosyloxy)-5,6-dihydro-,(5R,6S)-;(5beta-trans)-6-(beta-D-Glucopyranosyloxy)-5,6-dihydro-5-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one;
EINECS:	244-070-2
Density:	1.529 g/cm³
Melting Point:	191 °C
Boiling Point:	667.784 °C at 760 mmHg
Flash Point:	247.129 °C
Solubility:	<10mg/L(25 oC)
Appearance:	Yellowish-white hygroscopic powder
Hazard Symbols:	Xn
Risk Codes:	R22
PSA:	134.91000
LogP:	-1.67150

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Specification

The Gentiopicroside, with the CAS registry number 20831-76-9, is also known as (5beta-trans)-6-(beta-D-Glucopyranosyloxy)-5,6-dihydro-5-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one. It belongs to the product category of Iridoids. Its EINECS number is 244-070-2. This chemical's molecular formula is C₁₆H₂₀O₉ and molecular weight is 356.32. What's more, its systematic name is (5R,6S)-1-Oxo-5-vinyl-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-6-yl β-D-glucopyranoside. It is a secoiridoid in Gentiana with rearrangement to two pyran rings.

Physical properties of Gentiopicroside are: (1)ACD/LogP: -3.028; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.03; (4)ACD/LogD (pH 7.4): -3.03; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 134.91 Å²; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 82.204 cm³; (15)Molar Volume: 233.019 cm³; (16)Polarizability: 32.588×10^-24cm³; (17)Surface Tension: 72.38 dyne/cm; (18)Density: 1.529 g/cm³; (19)Flash Point: 247.129 °C; (20)Enthalpy of Vaporization: 112.341 kJ/mol; (21)Boiling Point: 667.784 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC\C=C3/C1=C\O[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3\C=C
(2)Std. InChI: InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
(3)Std. InChIKey: DUAGQYUORDTXOR-GPQRQXLASA-N