Name: OCTYL-2-ACETAMIDO-3,4,6-TRI-O-ACETYL-2-DEOXY-BETA-D-GLUCOPYRANOSIDE
SKU: 173725-22-9

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Basic Information

Molecular Structure:
CAS No.:	173725-22-9
Name:	OCTYL-2-ACETAMIDO-3,4,6-TRI-O-ACETYL-2-DEOXY-BETA-D-GLUCOPYRANOSIDE
Article Data:	8

Formula:	C₂₂H₃₇NO₉
Molecular Weight:	459.53
Synonyms:	β-D-glucopyranoside, octyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate;
Density:	1.15 g/cm³
Boiling Point:	576.195 °C at 760 mmHg
Flash Point:	302.272 °C
PSA:	126.46000
LogP:	2.41050

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Specification

The CAS register number of Octyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranoside is 173725-22-9. It also can be called as β-D-glucopyranoside, octyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate and the systematic name about this chemical is octyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranoside. The molecular formula about this chemical is C₂₂H₃₇NO₉and molecular weight is 459.53.

Physical properties about Octyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranoside are: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 360; (6)ACD/BCF (pH 7.4): 360; (7)ACD/KOC (pH 5.5): 2353; (8)ACD/KOC (pH 7.4): 2353; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 126.46Å²; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 114.582 cm³; (15)Molar Volume: 399.46 cm³; (16)Polarizability: 45.424x10^-24cm³; (17)Surface Tension: 42.895 dyne/cm; (18)Enthalpy of Vaporization: 86.286 kJ/mol; (19)Boiling Point: 576.195 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCCCCCC)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
(2)InChI: InChI=1/C22H37NO9/c1-6-7-8-9-10-11-12-28-22-19(23-14(2)24)21(31-17(5)27)20(30-16(4)26)18(32-22)13-29-15(3)25/h18-22H,6-13H2,1-5H3,(H,23,24)/t18-,19-,20-,21-,22-/m1/s1
(3)InChIKey: MKWRBOCGIQFSER-ZGJYDULXBX
(4)Std. InChI: InChI=1S/C22H37NO9/c1-6-7-8-9-10-11-12-28-22-19(23-14(2)24)21(31-17(5)27)20(30-16(4)26)18(32-22)13-29-15(3)25/h18-22H,6-13H2,1-5H3,(H,23,24)/t18-,19-,20-,21-,22-/m1/s1
(5)Std. InChIKey: MKWRBOCGIQFSER-ZGJYDULXSA-N