Name: 7-Hydroxycoumarin glucoside
SKU: 93-39-0

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Basic Information

Molecular Structure:
CAS No.:	93-39-0
Name:	7-Hydroxycoumarin glucoside
Article Data:	9

Formula:	C₁₅H₁₆O₈
Molecular Weight:	324.287
Synonyms:	Skimmin(6CI,7CI,8CI);7-(b-D-Glucosyloxy)coumarin;7-Hydroxycoumarin 7-glucoside;Coumarin 7-O-b-D-glucoside;NSC 267696;Skimin;Skimmine;Umbelliferone 7-O-b-D-glucopyranoside;Umbelliferone 7-O-b-D-glucoside;Umbelliferone 7-b-D-glucoside;Umbelliferoneglucoside;Umbelliferone b-D-glucopyranoside;7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;2-oxo-2H-chromen-7-yl β-D-glucopyranoside;2H-1-Benzopyran-2-one, 7- (β-D-glucopyranosyloxy)-;2H-1-benzopyran-2-one, 7-(β-D-glucopyranosyloxy)-;
EINECS:	200-158-5
Density:	1.588 g/cm³
Melting Point:	221-222oC
Boiling Point:	632 °C at 760 mmHg
Flash Point:	239.3 °C
PSA:	129.59000
LogP:	-1.02830

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Specification

The 7-Hydroxycoumarin glucoside, with the CAS registry number 93-39-0, has the systematic name of 2-oxo-2H-chromen-7-yl β-D-glucopyranoside. It belongs to the product category of Coumarins. And the molecular formula of the chemical is C₁₅H₁₆O₈.

The characteristics of 7-Hydroxycoumarin glucoside are as followings: (1)ACD/LogP: -1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.5; (4)ACD/LogD (pH 7.4): -1.5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.65; (8)ACD/KOC (pH 7.4): 3.64; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 81.68 Å²; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 75.47 cm³; (15)Molar Volume: 204.1 cm³; (16)Polarizability: 29.92×10^-24cm³; (17)Surface Tension: 81.4 dyne/cm; (18)Density: 1.588 g/cm³; (19)Flash Point: 239.3 °C; (20)Enthalpy of Vaporization: 98.22 kJ/mol; (21)Boiling Point: 632 °C at 760 mmHg; (22)Vapour Pressure: 7.68E-17 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/2Oc3cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)ccc3\C=C\2
(2)InChI: InChI=1/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1
(3)InChIKey: VPAOSFFTKWUGAD-TVKJYDDYBF