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87562-76-3

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Basic Information
CAS No.: 87562-76-3
Name: Kelampayoside A
Article Data: 3
Molecular Structure:
Molecular Structure of 87562-76-3 (Kelampayoside A)
Formula: C20H30O11
Molecular Weight: 478.45
Synonyms: a-D-Glucopyranoside,3,4,5-trimethoxyphenyl 6-O-D-apio-a-D-furanosyl-;
Density: 1.41 g/cm3
Boiling Point: 685.6 °C at 760 mmHg
Flash Point: 368.4 °C
PSA: 185.99000
LogP: -2.64400
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Specification

The Kelampayoside A is an organic compound with the formula C20H30O11. The systematic name of this chemical is 3,4,5-Trimethoxyphenyl 2,4-dideoxy-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-β-D-threo-hexopyranoside. With the CAS registry number 87562-76-3, it is also named as β-D-threo-hexopyranoside, 3,4,5-trimethoxyphenyl 2,4-dideoxy-6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-. Besides, its molecular weight is 446.45.

Physical properties about Kelampayoside A are: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 11.94; (5)ACD/KOC (pH 7.4): 11.94; (6)#H bond acceptors: 11; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 13; (9)Polar Surface Area: 145.53 Å2; (10)Index of Refraction: 1.584; (11)Molar Refractivity: 105.7 cm3; (12)Molar Volume: 315.6 cm3; (13)olarizability: 41.9×10-24 cm3; (14)Surface Tension: 65.1 dyne/cm; (15)Density: 1.41 g/cm3; (16)Flash Point: 368.4 °C; (17)Enthalpy of Vaporization: 105.6 kJ/mol; (18)Boiling Point: 685.6 °C at 760 mmHg; (19)Vapour Pressure: 9.72E-20 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C20H30O11/c1-25-14-6-12(7-15(26-2)17(14)27-3)30-16-5-11(22)4-13(31-16)8-28-19-18(23)20(24,9-21)10-29-19/h6-7,11,13,16,18-19,21-24H,4-5,8-10H2,1-3H3/t11-,13-,16+,18-,19+,20+/m0/s1
(2)InChIKey: FWEZLDOSSKZIGK-NYANPSFGBJ
(3)Std. InChI: InChI=1S/C20H30O11/c1-25-14-6-12(7-15(26-2)17(14)27-3)30-16-5-11(22)4-13(31-16)8-28-19-18(23)20(24,9-21)10-29-19/h6-7,11,13,16,18-19,21-24H,4-5,8-10H2,1-3H3/t11-,13-,16+,18-,19+,20+/m0/s1
(4)Std. InChIKey: FWEZLDOSSKZIGK-NYANPSFGSA-N