Name: ALOENIN A
SKU: 38412-46-3

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Basic Information

Molecular Structure:
CAS No.:	38412-46-3
Name:	ALOENIN A

Formula:	C₁₉H₂₂O₁₀
Molecular Weight:	410.378
Synonyms:	Aloearbonaside;Aloenin;Aloenin A;5-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)-3-methylphenyl β-D-glucopyranoside;
Density:	1.56 g/cm³
Melting Point:	145℃
Boiling Point:	787.8 °C at 760 mmHg
Flash Point:	282.2 °C
PSA:	159.05000
LogP:	-0.49190

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Specification

The 2H-Pyran-2-one, 6-[2-(β-D-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-4-methoxy-, with the CAS registry number 38412-46-3, is also known as Aloenin. This chemical's molecular formula is C₁₉H₂₂O₁₀ and molecular weight is 410.37. What's more, its systematic name is 5-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)-3-methylphenyl β-D-glucopyranoside.

Physical properties of 2H-Pyran-2-one, 6-[2-(β-D-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-4-methoxy- are: (1)ACD/LogP: -0.48; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -0.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.03; (8)ACD/KOC (pH 7.4): 12.96; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 100.14 Å²; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 96.85 cm³; (15)Molar Volume: 261.5 cm³; (16)Polarizability: 38.39×10^-24 cm³; (17)Surface Tension: 82.9 dyne/cm; (18)Density: 1.56 g/cm³; (19)Flash Point: 282.2 °C; (20)Enthalpy of Vaporization: 120.2 kJ/mol; (21)Boiling Point: 787.8 °C at 760 mmHg; (22)Vapour Pressure: 3.74E-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C/3O/C(c2c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cc(O)cc2C)=C\C(\OC)=C\3
(2)InChI: InChI=1/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1
(3)InChIKey: KFJNVVJUICKJEQ-LQDZTQBFBF